FAIRMol

Matched Molecular Pairs

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

150 compounds 100 pairs found ← Tools
Compound A Compound B Transformation ΔMW ΔLogP ΔTPSA ΔQED Core atoms
OHD_TC2_31 OHD_TC1_72 NNC(N)=S → [NH2+]CC1CC[NH2+]CC1 +27.1 -1.13 -17.2 +0.315 14
Z20253414 Z24314037 NCc1ccco1.O.ccccc → COc1ccccc1O.c1ccc2c(c1)OCO2 +69.1 +0.27 -5.3 -0.060 13
Z20253414 Z19597181 C.Cc1ccco1 → C.Cc1cccc(C)c1.N +39.1 +0.83 +12.9 -0.204 19
Z20253414 KB_chagas_114 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CC(=O)Nc1nc(-c2cc +41.5 +1.92 -25.9 +0.039 6
Z20253414 Z235511374 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → Cc1cc2c(SCC(N)=O) -40.0 +1.24 -26.9 -0.078 6
Z20253414 NMT-TY0601 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CC(N)=O.Nc1[nH]c( +74.1 +0.21 +45.0 -0.322 6
Z20253414 NMT-TY0958 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → N.Nc1nc(SCCCc2ccc +60.1 +0.27 +41.9 -0.459 6
Z20253414 KB_HAT_186 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → Br.Br.C[NH2+]CCCN +101.8 +0.88 -27.7 -0.182 6
Z20253414 Z19160931 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CO.C[C@H](Sc1nc2c +36.1 +0.41 +22.5 -0.067 6
Z20253414 Z56784505 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → [nH]ccC[C@H](NC(= +124.0 +2.29 -15.7 -0.383 6
Z20253414 NMT-TY0558 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CC(N)=O.Nc1nc(=O) -32.1 -2.38 +65.2 -0.130 6
Z20253414 KB_chagas_205 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → Cl.NC(=O)CSc1ccc( -14.6 +1.73 -34.3 +0.057 6
Z20253414 OHD_TB2022_44 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CNc1cc(Cl)ccc1Cl. -36.2 +0.94 -10.9 +0.042 6
Z20253414 OHD_TbNat_160 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → C.C.NC(=O)[C@H](C +96.2 +0.95 -11.4 -0.293 6
Z20253414 Z108563960 Cnc(nn)SCC(=O)NC(=O)NCc1ccco1 → NS(=O)(=O)c1ccccc1 +6.0 +1.20 -10.1 -0.074 7
Z20253414 OHD_Leishmania_3 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → N.NCC[C@@H]1CCC[N +37.2 +1.45 -42.5 -0.188 6
Z20253414 Z56849599 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → O=cn(s)-c1cccc(S( +45.5 +2.31 -33.9 -0.112 6
Z20253414 NMT-TY0945 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → N.[H]/N=c1/[nH]c( -16.0 -0.71 +42.9 -0.343 6
Z20253414 Z24181579 NCc1ccco1.O.ccccc → C=C.COc1ccccc1O.c1ccc2c(c1)OCO +95.1 +0.92 -5.3 -0.245 13
Z20253414 KB_Leish_45 C.O=C(CS)NC(=O)NCc1ccco1.ccccc → cc(cn1cnc(C)c1C)N -25.0 +0.72 -14.1 -0.050 6
Z20253414 KB_Leish_178 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → Cl.NC(=O)CN1CCN(c +121.6 +0.29 -14.9 +0.025 6
Z20253414 OHD_TC1_54 Cnc(nn)SCC(=O)NC(=O)NCc1ccco1 → CNS(=O)(=O)c1ccc(N +119.2 +0.84 +2.4 -0.223 7
Z20253414 ulfkktlib_769 Cnc(nn)SCC(=O)NC(=O)NCc1ccco1 → Cl.Cl.O=C(O)CCN1N[ +169.0 +2.65 -2.9 -0.180 7
Z20253414 Z92413403 C.O=CNCc1ccco1.ccccc → C1CC1.NS(=O)(=O)c1ccccc1.cc +59.1 -0.14 +30.8 -0.096 11
Z20253414 KB_HAT_71 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → COc1cnc2ccc(=O)n( +118.0 +1.34 -25.6 -0.094 6
Z20253414 MK190 Cnc(nn)SCC(=O)NC(=O)NCc1ccco1 → O=C(NCC1(CO)CCCCC1 +148.7 +4.92 -43.5 -0.398 7
Z20253414 ulfkktlib_689 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → C=[N+]1NC(=O)[C@@ +106.9 +2.30 -25.1 -0.266 6
Z20253414 KB_Leish_46 Cnc(nn)SCC(=O)NC(=O)NCc1ccco1 → O=C(CNCC[C@@]1(O)C +106.0 +2.84 -31.0 +0.003 7
Z20253414 OHD_Leishmania_89 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → NC1CCN(c2ccc(Cl)n +42.5 +0.73 -19.9 +0.036 6
Z20253414 KB_HAT_114 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → Cc1cc(Nc2cc(C(C)C +36.1 +1.60 -2.0 -0.167 6
Z20253414 KB_HAT_125 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → Cc1cc(Nc2ncc(C)s2 +24.1 +2.10 -19.1 -0.067 6
Z20253414 Z29467806 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → C.O=CNc1nc(-c2ccc +73.1 +0.59 -0.6 +0.005 6
Z20253414 OHD_Leishmania_88 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CC(=O)N1CCC(Nc2cc +83.1 +2.19 -31.8 -0.044 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 OHD_TC1_11 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → N[C@H](CC(=O)c1cc +59.9 +4.23 -60.1 -0.286 6
Z20253414 KB_Leish_1 Cnc(nn)SCC(=O)NC(=O)NCc1ccco1 → CO.O=C(CNCC[C@]1(O +92.0 +3.12 -40.2 -0.013 7
Z20253414 KB_HAT_25 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → C.N#Cc1cccc(C(=O) +104.2 +0.01 -7.3 -0.073 6
Z20253414 Z26606975 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CN(CC(N)=O)C(=O)c +173.6 +1.51 -12.0 -0.154 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 KB_chagas_72 Cnc(nn)SCC(=O)NC(=O)NCc1ccco1 → F.F.nc(sc-c1ccnc(N +101.1 +2.96 -21.9 -0.110 7
Z20253414 OHD_Leishmania_482 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → NC(=O)Nc1ccc(Cl)c +79.5 +2.44 +2.4 -0.395 6
Z20253414 Z1546610486 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → C.Cc1nc(Nc2ncc(C( +117.6 -0.30 +5.7 -0.242 6
Z20253414 Z32440330 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → [nH]ccC[C@H](NC(= +109.1 +2.65 -3.0 -0.401 6
Z20253414 Z16379965 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → Cc1cc(NC(=O)CScnc +11.0 +2.19 -21.1 -0.237 6
Z20253414 Z1541638525 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → C.Cc1c2ccc(N(C)c3 +67.1 +0.36 +18.2 -0.150 6
Z20253414 Z18798950 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → nc(ccC(=O)OCC(=O) +59.0 +1.50 -2.2 -0.178 6
Z20253414 Z151832316 Cn1c(SCC(=O)NC=O)nnc1-c1ccccc1 → Oc1nc(CSc2nncs2)n +86.2 +2.60 -9.0 -0.262 7
Z20253414 Z135082068 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → C.C[C@H](SCc1nc(N +71.6 +1.90 +3.8 -0.162 6
Z20253414 OHD_TB2021_72 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → C.C[C@@H](NC(=O)c +230.3 +2.88 +12.4 -0.437 6
Z20253414 KB_HAT_115 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CS(N)(=O)=O.NC(=O +112.0 +0.16 +37.0 -0.170 6
Z20253414 Z57985071 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → N=C1S[C@H](CC(=O) +115.2 +3.32 -24.5 -0.283 6
Z20253414 KB_chagas_54 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → Cl.I.O=c1cc(NCCCN +138.4 +2.51 -35.9 -0.311 6
Z20253414 Z49691086 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CC(N)=O.CC=NNC(=O +217.7 +3.65 +5.9 -0.465 6
Z20253414 OHD_TC1_128 Cnc(nn)SCC(=O)NC(=O)NCc1ccco1 → OCO.cnc([nH])NC(=O +77.1 +0.62 -9.3 -0.197 7
Z20253414 Z20229397 Cnc(nn)-c1ccccc1.NCc1ccco1 → Cc1cc(ncn)sc1C.Cn1ccc -11.0 +0.50 -25.2 -0.072 8
Z20253414 NMT-TY0411 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → N.Nc1[nH]c(=S)nc( -58.1 -1.38 +45.1 -0.228 6
Z20253414 OHD_TB2023_36 Cnc(nn)SCC(=O)NC(=O)NCc1ccco1 → CO.C[C@@H]([NH+]=c +148.2 -0.66 +33.9 -0.421 7
Z20253414 Z33269755 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CO.NC(=O)c1ccc2c( +177.0 +2.36 +11.6 -0.228 6
Z20253414 OHD_Leishmania_87 Cnc(nn)SCC(=O)NC(=O)NCc1ccco1 → CO.n[nH]c1cccc(NC2 +33.1 +2.25 -31.8 -0.007 7
Z20253414 Z19650505 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → nc([nH])SCC(=O)Nc -44.1 +0.83 -25.8 +0.076 6
Z20253414 OHD_TB2020_45 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CO.C[N@H+]1Cc2c(C +136.2 +1.03 -21.2 -0.343 6
Z19597181 Z24314037 Cc1ccc(N)c(C)c1.N.O.ccc(C)cc → C.COc1ccccc1O.c1ccc +30.0 -0.56 -18.2 +0.144 12
Z19597181 KB_chagas_114 Cc1ccc(NC(=O)NC(=O)CSc2nncn2N)c(C)c1 → C[SH](=O)=O +2.4 +1.08 -38.8 +0.244 7
Z19597181 Z235511374 C.C.Cc1ccc(-c2nnc(SCC(N)=O)n2N)cc1 → CSc1ncnc2sc(C -79.1 +0.41 -39.8 +0.126 9
Z19597181 NMT-TY0601 C.C.Cc1ccc(-c2nnc(SCC(N)=O)n2N)cc1 → C.Nc1[nH]c(SC +35.0 -0.62 +32.1 -0.118 9
Z19597181 NMT-TY0958 Cc1ccc(NC(=O)NC(=O)CSc2nncn2N)c(C)c1 → CCSc1nc(N)c +21.0 -0.56 +29.0 -0.254 7
Z19597181 KB_HAT_186 Cc1ccc(NC(=O)NC(=O)CSc2nncn2N)c(C)c1 → Br.Br.[NH2+ +62.7 +0.05 -40.5 +0.022 7
Z19597181 Z19160931 C.C.Cc1ccc(-c2nnc(SCC(=O)NC=O)n2N)cc1 → CO.C[C@H]( -3.0 -0.42 +9.6 +0.137 7
Z19597181 Z56784505 Cc1ccc(NC(=O)NC(=O)CSc2nncn2N)c(C)c1 → Br.NNC(=O)[ +84.9 +1.46 -28.6 -0.179 7
Z19597181 NMT-TY0558 C.C.Cc1ccc(-c2nnc(SCC(N)=O)n2N)cc1 → C.Nc1nc(=O)c( -71.2 -3.21 +52.3 +0.075 9
Z19597181 KB_chagas_205 C.C.Cc1ccc(-c2nnc(SCC(N)=O)n2N)cc1 → CSc1ccc(-c2cc -53.7 +0.90 -47.2 +0.262 9
Z19597181 OHD_TB2022_44 C.C.Cc1ccc(-c2nnc(SCC(N)=O)n2N)cc1.O → Cl.Cl.Nc1nc -75.3 +0.11 -23.8 +0.246 8
Z19597181 OHD_TbNat_160 C.C.Cc1ccc(-c2nnc(SCC(N)=O)n2N)cc1 → C.C.O=C(NCCc1 +57.1 +0.11 -24.3 -0.089 9
Z19597181 Z108563960 C.Cc1ccc(NC(=O)NC(=O)CSc(nN)nn)c(C)c1 → NS(=O)(=O) -33.1 +0.37 -23.0 +0.130 7
Z19597181 OHD_Leishmania_3 C.C.Cc1ccc(-c2nnc(SCC(N)=O)n2N)cc1.O → C[C@@H]1CCC -1.9 +0.62 -55.4 +0.016 8
Z19597181 Z56849599 C.C.Cc1ccc(-c2nnc(SCC(=O)NC=O)n2N)cc1 → Cl.O=c1c2c +6.4 +1.48 -46.8 +0.092 7
Z19597181 NMT-TY0945 C.C.Cc1ccc(-c2nnc(SCC(=O)NC=O)n2N)cc1 → [H]/N=c1/[ -55.1 -1.54 +30.0 -0.139 7
Z19597181 Z24181579 Cc1ccc(N)c(C)c1.N.O.ccc(C)cc → C=CC.COc1ccccc1O.c1 +56.0 +0.09 -18.2 -0.040 12
Z19597181 KB_Leish_45 Cc1ccc(NC(=O)NC(=O)CSc2nncn2N)c(C)c1 → Cc1nc2c(-c3 -64.1 -0.11 -27.0 +0.155 7
Z19597181 KB_Leish_178 C.C.Cc1ccc(-c2nnc(SCC(N)=O)n2N)cc1 → CN1CCN(c2cccc +82.5 -0.55 -27.8 +0.229 9
Z19597181 OHD_TC1_54 Cc1ccc(NC(=O)NC(=O)CSc(nN)nn)c(C)c1 → CN1CCN(c2ccc +80.1 +0.00 -10.5 -0.018 8
Z19597181 KB_Leish_189 Cc1ccc(-c2nnc(SCC(N)=O)n2N)cc1.ccc(C)ccC → CC[N@@H +61.1 -1.71 -26.1 +0.065 4
Z19597181 ulfkktlib_769 Cc1ccc(NC(=O)NC(=O)CSc2nncn2N)c(C)c1 → O=C(O)N[C@H +129.9 +1.82 -15.8 +0.024 7
Z19597181 Z92413403 Cc1ccc(NC=O)c(C)c1.N.ccc(C)cc → C1CC1.NS(=O)(=O)c1 +20.0 -0.97 +17.9 +0.108 11
Z19597181 KB_HAT_71 Cc1ccc(NC(=O)NC(=O)CSc2nncn2N)c(C)c1 → COc1cnc2ccc +78.9 +0.51 -38.5 +0.110 7
Z19597181 MK190 Cc1ccc(-c2nnc(SCC(=O)NC(N)=O)n2N)cc1 → Cl.NCC1(COc +109.6 +4.09 -56.4 -0.194 8
Z19597181 ulfkktlib_689 Cc1ccc(NC(=O)NC(=O)CSc2nncn2N)c(C)c1 → N[C@@H]1C(= +67.9 +1.47 -37.9 -0.062 7
Z19597181 KB_Leish_46 C.C.Cc1ccc(-c2nnc(SCC(N)=O)n2N)cc1 → CN1CC[C@]2(O) +66.9 +2.00 -43.9 +0.207 9
Z19597181 OHD_Leishmania_89 C.C.Cc1ccc(-c2nnc(SCC(=O)NC=O)n2N)cc1 → Clc1ccc(N2 +3.4 -0.10 -32.7 +0.240 7
Z19597181 KB_HAT_114 Cc1ccc(NC(=O)NC(=O)CSc2nncn2N)c(C)c1 → CC(C)c1cc(N -3.0 +0.77 -14.9 +0.038 7
Z19597181 KB_HAT_125 Cc1ccc(NC(=O)NC(=O)CSc2nncn2N)c(C)c1 → Cc1cnc(Nc2c -15.0 +1.27 -32.0 +0.138 7
Z19597181 Z29467806 Cc1ccc(NC(=O)NC(=O)CSc2nncn2N)c(C)c1 → O=CNc1nc(-c +34.0 -0.24 -13.4 +0.209 7
Z19597181 OHD_Leishmania_88 Cc1ccc(NC(=O)NC(=O)CSc2nncn2N)c(C)c1 → F.F.O=CN1CC +44.0 +1.36 -44.7 +0.160 7
Z19597181 NMT-TY0612 C.C.Cc1ccc(-c2nnc(SCC(N)=O)n2N)cc1 → C.Nc1[nH]c(SC +49.0 -0.58 +32.1 -0.141 9
Z19597181 OHD_TC1_11 C.C.Cc1ccc(-c2nnc(SCC(N)=O)n2N)cc1.O → CC(=O)c1ccc +20.8 +3.40 -72.9 -0.082 8
Z19597181 KB_Leish_1 C.C.Cc1ccc(-c2nnc(SCC(N)=O)n2N)cc1 → COc1ccc([C@@H +52.9 +2.28 -53.1 +0.191 9
Z19597181 KB_HAT_25 C.Cc1ccc(-c2nnc(SCC(=O)NC=O)n2N)cc1 → Cc1ccc([SH]( +65.1 -0.82 -20.2 +0.132 8
Z19597181 Z26606975 C.C.Cc1ccc(-c2nnc(SCC(N)=O)n2N)cc1 → CN(C)C(=O)c1c +134.5 +0.68 -24.9 +0.050 9
Z19597181 KB_HAT_118 C.C.Cc1ccc(-c2nnc(SCC(=O)NC=O)n2N)cc1 → Cl.NC(=O)c -62.7 -1.91 -5.4 +0.208 7
Z19597181 KB_chagas_72 C.Cc1ccc(NC(=O)NC(=O)CSc(nN)nn)c(C)c1 → F.F.nc(sc- +62.1 +2.13 -34.8 +0.094 7