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Matched Molecular Pairs

Compound pairs differing by a single structural fragment. Property deltas show how that swap affects MW, LogP, TPSA and QED.

144 compounds 100 pairs found ← Tools
Compound A Compound B Transformation ΔMW ΔLogP ΔTPSA ΔQED Core atoms
Z20253414 KB_HAT_125 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → Cc1cc(Nc2ncc(C)s2 +24.1 +2.10 -19.1 -0.067 6
Z20253414 NMT-TY0612 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CC(N)=O.Nc1[nH]c( +88.1 +0.25 +45.0 -0.345 6
Z20253414 KB_HAT_118 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → Cl.NC(=O)c1ncc(N[ -23.6 -1.08 +7.5 +0.003 6
Z20253414 Z151832316 Cn1c(SCC(=O)NC=O)nnc1-c1ccccc1 → Oc1nc(CSc2nncs2)n +86.2 +2.60 -9.0 -0.262 7
Z20253414 Z19316134 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → C.NC(=O)CSc1ncnc2 +87.1 +0.50 -0.6 -0.197 6
Z20253414 NMT-TY0616 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CC(N)=O.Nc1nc(SC2 +52.1 -0.05 +45.0 -0.124 6
Z20253414 KB_HAT_138 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → C[SH](=O)=O.F.Nc1 +45.0 +1.33 +10.6 -0.188 6
Z20253414 OHD_MAC_47 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → C=NNc1ncnc2c(Nc3c +90.1 +0.89 +44.9 -0.486 6
Z20253414 Z27504791 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → C[C@@H](NC(=O)CCc +29.0 -0.81 +33.0 -0.070 6
Z20253414 NMT-TY0406 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CSc1nc(=O)c(N[SH] -44.0 -1.74 +41.9 -0.282 6
Z20253414 NMT-TY0622 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → N.[H]/N=c1/[nH]c( +10.1 -0.18 +42.9 -0.249 6
Z20253414 OHD_Leishmania_480 Cnc(nn)SCC(=O)NC(=O)NCc1ccco1 → C[C@H](c1cccnc1)N( +181.0 +3.38 +2.6 -0.308 7
Z20253414 Z32377576 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CCNC(=O)c1ccc(Cl) +46.5 -1.59 +47.4 -0.015 6
Z20253414 OHD_MAC_49 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → Nc1ncnc2c(N/N=C/c +76.0 +0.59 +55.9 -0.532 6
Z20253414 Z56948577 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → nc(Cl)c(n)NS(=O)( -1.6 +2.04 -30.1 -0.058 6
Z20253414 OHD_Leishmania_257 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → C[NH2+]CCNC(=O)CN +60.9 +0.15 -20.2 -0.103 6
Z20253414 Z79567126 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CNC(=O)C1CCN(c2nc +88.2 +0.29 +16.2 -0.039 6
Z20253414 Z30002984 Cn1c(SCC(=O)NC=O)nnc1-c1ccccc1 → O=C(Nc1cccc([SH]( +130.1 +3.17 -0.8 -0.332 7
Z20253414 Z44426342 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → C.C.Cc1ccc(-n2cc( +129.6 +3.72 -13.7 -0.311 6
Z20253414 Z49643066 Cnc(nn)SCC(=O)NC(=O)NCc1ccco1 → Cc1ccc(NS(=O)(=O)c +222.3 +3.12 +34.2 -0.469 7
Z20253414 OHD_TB2022_27 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CCS(=O)(=O)NC.NC( +139.2 -2.96 +76.9 -0.468 6
Z20253414 Z1521554012 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → N=Nc1ccc(S(=O)(=O +27.0 +1.51 +39.3 -0.104 6
Z20253414 Z334929348 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → NCc1cc(Cl)cc(Cl)c -24.2 +0.77 -9.6 +0.149 6
Z20253414 NMT-TY0562 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CC(N)=O.Nc1ncc(N[ -49.1 -1.79 +51.0 -0.009 6
Z20253414 Z54323248 Cn1c(SCC(=O)NC(N)=O)nnc1-c1ccccc1 → NNC(=O)c1ccc(N +50.0 +0.51 +39.0 -0.249 6
Z20253414 Z30206012 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CCO.nc(s)NC(=O)CC -11.0 +2.17 -33.8 -0.008 6
Z20253414 OHD_MAC_78 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CO.NNc1ncnc2c(N)n -88.1 -0.74 +8.8 -0.157 6
Z20253414 Z19316089 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → C.NC(=O)CSc1ncnc2 +99.2 +2.04 -9.8 -0.216 6
Z20253414 NMT-TY0428 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CC(N)=O.CN(c1nccs -60.0 -0.27 -22.7 +0.291 6
Z20253414 Z223039568 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CO.nc([nH])SCC(=O -23.6 +1.76 -35.0 +0.041 6
Z20253414 Z19114457 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CCC.Nc1nnc(S[C@@H -36.0 +1.62 -37.9 +0.194 6
Z20253414 Z2235487241 Cnc(nn)SCC(=O)NC(=O)NCc1ccco1 → CCC.O=CNc1cc(Cl)c( -53.6 +1.62 -32.5 -0.049 7
Z20253414 NMT-TY0545 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → Nc1nc(N)c(NC/C(O) +12.9 -2.70 +114.8 -0.431 6
Z20253414 ulfkktlib_901 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → O=CNCC(=O)N/C=C1\ -50.0 -1.67 -14.8 -0.088 6
Z20253414 Z184977544 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → C.NC(=O)CCn1c(=O) -32.1 -0.46 +2.1 -0.014 6
Z20253414 Z27682747 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → NC(=O)Cc1cccs1.N[ -75.0 -0.62 -12.8 +0.253 6
Z20253414 Z53223394 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → N[SH](=O)=O.[H]/N -59.0 -1.88 +16.0 +0.110 6
Z20253414 Z275022726 C.O=CNCc1ccco1.c1ccccc1 → N#Cc1csc2c1CCCCC2 -38.0 +0.54 -7.6 +0.018 10
Z20253414 KB_chagas_54 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → Cl.I.O=c1cc(NCCCN +138.4 +2.51 -35.9 -0.311 6
Z20253414 KB_chagas_52 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → Br.COc1ccc2nccc([ +130.0 +0.11 +5.8 -0.168 6
Z20253414 Z28652141 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CSc1nnc(NC(=O)c2c +153.6 +3.48 -9.8 -0.446 6
Z20253414 Z56174682 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → O.c1ccc(CNc2nccs2 -37.0 +1.80 -31.1 -0.054 6
Z20253414 MK15 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → C.C.C.CC[C@](C)(O +153.2 -0.82 +21.7 -0.357 6
Z20253414 Z95963339 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CCN(C)C(=O)c1ccc( +23.1 +2.13 -35.6 +0.033 6
Z20253414 ulfkktlib_2320 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → C[C@@H]1NC(=O)/C( +63.0 -1.37 +14.8 -0.186 6
Z20253414 ulfkktlib_1132 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → COC(=O)NCC(=O)NCC +20.9 -2.14 +35.0 -0.154 6
Z20253414 OHD_MAC_16 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → Nc1ncnc2c(N/N=C/c +76.0 +0.59 +55.9 -0.532 6
Z20253414 Z281786934 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → NC(=O)N[C@H]1CC[C -115.1 -1.30 -20.5 -0.052 6
Z20253414 OSA_Lib_223 Cnc(nn)SCC(=O)NC(=O)NCc1ccco1 → CN1CC[NH+]([C@@]2( +160.4 -1.55 -57.6 -0.153 7
Z20253414 Z56824264 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → C=CC(=O)Nc1ccc(O) -132.1 +0.85 -52.7 -0.006 6
Z20253414 Z56964569 Cnc(nn)SCC(=O)NC(=O)NCc1ccco1 → CC(C)CO.nn(ccC(=O) +47.1 +3.09 -33.0 -0.201 7
Z20253414 ulfkktlib_3457 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → O=C(NCCCO)[C@@H]1 -30.0 -3.47 +22.6 -0.184 6
Z20253414 MK132 Cn1c(SCC(=O)NC(N)=O)nnc1-c1ccccc1 → O.O.O=[N+](O)O +32.0 -2.04 +52.8 -0.243 6
Z20253414 KB_HAT_22 Cn1c(SCC(N)=O)nnc1-c1ccccc1.O → Fc1ccccc1.O.c1nnc2 -17.0 +1.14 -29.1 +0.136 8
Z20253414 Z30932242 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CC(C)C.NS(=O)(=O) -25.0 +0.37 -12.8 +0.247 6
KB_HAT_125 NMT-TY0612 Cc1ccccc1.Cc1cncs1.N[C@H]1CC[C@H](O)CC1 → CC(=O)Nc +64.0 -1.84 +64.1 -0.279 7
KB_HAT_125 KB_HAT_118 Cc1cnc(Nc(n)cc(n)Cc2ccccc2)s1.O → Cl.nc(cncC(N)=O) -47.7 -3.18 +26.6 +0.070 8
KB_HAT_125 Z151832316 Cc1ccccc1.Cc1cnc(N)s1.N[C@H]1CC[C@H](O)CC1 → CSc1n +62.1 +0.51 +10.1 -0.195 6
KB_HAT_125 Z19316134 Cc1cnc(Nc2ccnc(N[C@H]3CC[C@H](O)CC3)n2)s1 → NC(=O) +63.0 -1.60 +18.5 -0.130 7
KB_HAT_125 NMT-TY0616 Cc1cnc(Nc2cc(Cc3ccccc3)ncn2)s1.O → CC=O.Nc1nc(SC2C +28.0 -2.15 +64.1 -0.057 7
KB_HAT_125 KB_HAT_138 Cc(s)cn.Cc1ccccc1.O → C[SH](=O)=O.F.n[nH]c1ccc(F)c +20.9 -0.77 +29.7 -0.121 15
KB_HAT_125 OHD_MAC_47 Cc1cnc(Nc(n)cc(n)Cc2ccccc2)s1 → CCCO.COc1ccc(/C=N/ +66.0 -1.21 +63.9 -0.420 9
KB_HAT_125 Z27504791 Cc1cnc(Nc2ccnc(N[C@H]3CC[C@H](O)CC3)n2)s1 → C.NC(= +4.9 -2.91 +52.0 -0.003 7
KB_HAT_125 NMT-TY0406 Cc1ccccc1.Cc1cncs1.N[C@H]1CC[C@H](O)CC1 → CS.Nc1cc -68.1 -3.83 +61.0 -0.215 7
KB_HAT_125 NMT-TY0622 Cc1cnc(Nc2cc(Cc3ccccc3)ncn2)s1.O → [H]/N=c1/[nH]c( -14.0 -2.28 +62.0 -0.182 7
KB_HAT_125 OHD_Leishmania_480 Cc1cnc(Nc2cc(Cc3ccccc3)ncn2)s1.O → O=C(c1cccnc1)N1 +156.9 +1.28 +21.7 -0.241 7
KB_HAT_125 Z32377576 Cc1cnc(Nc2ccnc(N[C@H]3CC[C@H](O)CC3)n2)s1 → CNC(=O +22.4 -3.68 +66.5 +0.051 7
KB_HAT_125 OHD_MAC_49 Cc1cnc(Nc(n)cc(n)Cc2ccccc2)s1 → CCCO.ncnc1cncnc1N/ +51.9 -1.51 +74.9 -0.466 9
KB_HAT_125 Z56948577 Cc1cc(Nc2ncc(C)s2)nc(N[C@H]2CC[C@H](O)CC2)n1 → nc( -25.7 -0.05 -11.0 +0.009 6
KB_HAT_125 OHD_Leishmania_257 Cc1cc(Nc2ncc(C)s2)nc(N[C@H]2CC[C@H](O)CC2)n1 → C[N +36.8 -1.95 -1.1 -0.036 6
KB_HAT_125 Z79567126 Cc1cnc(Nc2ccnc(N[C@H]3CC[C@H](O)CC3)n2)s1 → Cc1sc2 +64.1 -1.80 +35.3 +0.028 7
KB_HAT_125 Z30002984 Cc1cnc(Nc2cc(Cc3ccccc3)ncn2)s1.O → O=Cc1cc(-c2ccc( +106.0 +1.07 +18.3 -0.265 7
KB_HAT_125 Z44426342 cc(nc(n)N[C@H]1CC[C@H](O)CC1)Nc1ncc(C)s1 → Cl.O.O. +105.5 +1.62 +5.4 -0.244 8
KB_HAT_125 KB_HAT_98 Cc(s)cn.Cc1ccccc1.N[C@H]1CC[C@H](O)CC1 → NC(=O)[C@ -26.1 -1.88 +29.9 +0.059 8
KB_HAT_125 Z49643066 Cc1cnc(Nc2ccnc(N[C@H]3CC[C@H](O)CC3)n2)s1 → C.NS(= +198.2 +1.02 +53.3 -0.402 7
KB_HAT_125 OHD_TB2022_27 Cc1cnc(Nc2ccnc(N[C@H]3CC[C@H](O)CC3)n2)s1 → CCS(=O +115.1 -5.06 +96.0 -0.401 7
KB_HAT_125 Z1521554012 Cc1cnc(Nc2cc(Cc3ccccc3)ncn2)s1 → Nc1ccc(S(=O)(=O)N +2.9 -0.59 +58.4 -0.037 8
KB_HAT_125 Z334929348 Cc1cnc(Nc2cc(Cc3ccccc3)ncn2)s1.O → Cc1cc(Cl)cc(Cl) -48.3 -1.33 +9.5 +0.215 7
KB_HAT_125 NMT-TY0562 Cc1ccccc1.Cc1cncs1.OC1CCCCC1 → CC(=O)Nc1ccc(S(N)(= -73.2 -3.89 +70.1 +0.058 8
KB_HAT_125 Z54323248 Cc1cnc(Nc2ccnc(N[C@H]3CC[C@H](O)CC3)n2)s1 → N/N=C/ +25.9 -1.59 +58.1 -0.182 7
KB_HAT_125 Z30206012 Cc1cnc(Nc2cc(Cc3ccccc3)nc(N)n2)s1 → CC.nc(s)NC(=O) -35.1 +0.07 -14.7 +0.058 7
KB_HAT_125 OHD_MAC_78 Cc1cnc(Nc(n)cc(n)Cc2ccccc2)s1 → C.ncnc1cncnc1NN -112.2 -2.83 +27.9 -0.090 9
KB_HAT_125 Z19316089 Cc1cnc(Nc2ccnc(N[C@H]3CC[C@H](O)CC3)n2)s1 → NC(=O) +75.1 -0.06 +9.3 -0.149 7
KB_HAT_125 NMT-TY0428 Cc1cnc(Nc2cc(Cc3ccccc3)ncn2)s1.O → CC=O.CN(c1nccs1 -84.1 -2.37 -3.6 +0.358 7
KB_HAT_125 Z223039568 Cc1cnc(Nc2cc(Cc3ccccc3)nc(N)n2)s1 → C.nc([nH])SCC( -47.7 -0.34 -15.9 +0.108 7
KB_HAT_125 Z19114457 Cc1cnc(Nc(n)cc(n)Cc2ccccc2)s1.O → CCC.nnc(s)S[C@@H -60.1 -0.48 -18.9 +0.261 8
KB_HAT_125 Z2235487241 Cc1cnc(Nc2cc(Cc3ccccc3)ncn2)s1 → Cl.O.O=CC1(c2cccc -77.8 -0.48 -13.4 +0.018 8
KB_HAT_125 NMT-TY0545 Cc1ccccc1.Cc1cncs1.OC1CCCCC1 → NC/C(O)=N/S(=O)(=O) -11.2 -4.80 +133.9 -0.365 8
KB_HAT_125 ulfkktlib_901 Cc1cnc(Nc2ccnc(N[C@H]3CC[C@H](O)CC3)n2)s1 → NCC(=O -74.1 -3.77 +4.3 -0.022 7
KB_HAT_125 Z184977544 Cc1cnc(Nc2ccnc(N[C@H]3CC[C@H](O)CC3)n2)s1 → NC(=O) -56.2 -2.56 +21.2 +0.052 7
KB_HAT_125 Z27682747 Cc1cnc(Nc2cc(Cc3ccccc3)ncn2)s1.O → N[SH](=O)=O.O=C -99.2 -2.71 +6.3 +0.320 7
KB_HAT_125 Z53223394 Cc1cnc(Nc2cc(Cc3ccccc3)ncn2)s1.O → N[SH](=O)=O.[H] -83.2 -3.98 +35.1 +0.176 7
KB_HAT_125 KB_chagas_54 Cc1cc(Nc2ncc(C)s2)nc(N[C@H]2CC[C@H](O)CC2)n1 → Cl. +114.2 +0.41 -16.8 -0.245 6
KB_HAT_125 KB_chagas_52 Cc1cnc(Nc2ccnc(N[C@H]3CC[C@H](O)CC3)n2)s1 → Br.COc +105.8 -1.99 +24.9 -0.101 7
KB_HAT_125 Z28652141 Cc1cnc(Nc2ccnc(N[C@H]3CC[C@H](O)CC3)n2)s1 → Nc1nnc +129.5 +1.38 +9.3 -0.379 7
KB_HAT_125 Z56174682 cc(nc(n)N[C@H]1CC[C@H](O)CC1)Nc1ncc(C)s1 → Nc1nccs -61.1 -0.30 -12.0 +0.013 8
KB_HAT_125 MK15 Cc1cnc(Nc2ccnc(N[C@H]3CC[C@H](O)CC3)n2)s1 → C.C.CC +129.1 -2.92 +40.8 -0.290 7
KB_HAT_125 Z95963339 Cc1cnc(Nc2ccnc(N[C@H]3CC[C@H](O)CC3)n2)s1 → C.CNC( -1.0 +0.03 -16.5 +0.100 7
KB_HAT_125 ulfkktlib_2320 cc(nc(n)N[C@H]1CC[C@H](O)CC1)Nc1ncc(C)s1 → NC(=O)/ +38.9 -3.47 +33.9 -0.119 8
KB_HAT_125 ulfkktlib_1132 Cc1cnc(Nc2ccnc(N[C@H]3CC[C@H](O)CC3)n2)s1 → CC1(C) -3.2 -4.24 +54.1 -0.087 7