FAIRMol Sign in

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 Z19597181 C.Cc1ccco1 → C.Cc1cccc(C)c1.N +39.1 +0.83 +12.9 -0.204 19
Z20253414 Z20229393 Cnc(nn)SCC(=O)NC(=O)NCc1ccco1 → Cc1sc2ncnc(SCc(o)n -17.0 +2.46 -37.4 -0.252 7
Z20253414 Z24314037 NCc1ccco1.O.ccccc → COc1ccccc1O.c1ccc2c(c1)OCO2 +69.1 +0.27 -5.3 -0.060 13
Z20253414 Z14342059 O=CNC(=O)NCc1ccco1.ccccc → O=c1ccnc2sc3ccccc3n12.c +116.2 +3.38 -37.0 -0.357 9
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 Z19160931 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CO.C[C@H](Sc1nc2c +36.1 +0.41 +22.5 -0.067 6
Z20253414 KB_chagas_205 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → Cl.NC(=O)CSc1ccc( -14.6 +1.73 -34.3 +0.057 6
Z20253414 Z49724748 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → Br.C.C.O=C(CS)N/N +53.9 +1.23 +0.1 -0.390 6
Z20253414 Z31183768 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → Cc1noc(C)c1CSc(n) +89.5 +2.21 -0.8 -0.202 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 Z56821211 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → C=NNC(=O)CSc1nc2c -15.0 +0.03 -2.3 -0.362 6
Z20253414 Z92413403 C.O=CNCc1ccco1.ccccc → C1CC1.NS(=O)(=O)c1ccccc1.cc +59.1 -0.14 +30.8 -0.096 11
Z20253414 NMT-TY0612 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CC(N)=O.Nc1[nH]c( +88.1 +0.25 +45.0 -0.345 6
Z20253414 Z56802793 CC(=O)NC(=O)NCc1ccco1.c1ccccc1 → CSc1[nH+]c2ccccc2 -75.0 -0.35 -55.4 -0.204 7
Z20253414 Z19456272 Cnc(nn)SCC(=O)NC(=O)NCc1ccco1 → OCO.nnc(o)SCc1cccc +90.1 +0.58 +1.9 -0.132 7
Z20253414 Z16379965 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → Cc1cc(NC(=O)CScnc +11.0 +2.19 -21.1 -0.237 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 Z20229397 Cnc(nn)-c1ccccc1.NCc1ccco1 → Cc1cc(ncn)sc1C.Cn1ccc -11.0 +0.50 -25.2 -0.072 8
Z20253414 Z19650505 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → nc([nH])SCC(=O)Nc -44.1 +0.83 -25.8 +0.076 6
Z19597181 Z20229393 C.Cc1ccc(NC(=O)NC(=O)CSc(nN)nn)c(C)c1 → Cc1sc2ncnc -56.0 +1.63 -50.2 -0.047 7
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 Z14342059 Cc1ccc(NC(=O)NC=O)c(C)c1.N.ccc(C)cc → Cc1ccccc1.O= +77.1 +2.54 -49.9 -0.152 8
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 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 KB_chagas_205 C.C.Cc1ccc(-c2nnc(SCC(N)=O)n2N)cc1 → CSc1ccc(-c2cc -53.7 +0.90 -47.2 +0.262 9
Z19597181 Z49724748 Cc1ccc(NC(=O)NC(=O)CSc2nncn2N)c(C)c1 → Br.C.O=C(CS +14.8 +0.40 -12.8 -0.185 7
Z19597181 Z31183768 C.Cc1ccc(NC(=O)NC(=O)CSc2nncn2N)c(C)c1 → Cc1noc(C) +50.5 +1.38 -13.7 +0.003 6
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 Z56821211 Cc1ccc(NC(=O)NC(=O)CSc2nncn2N)c(C)c1 → Cn1c(SCC(=O -54.1 -0.80 -15.2 -0.158 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 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 Z56802793 CC(=O)NC(=O)Nc1ccc(C)cc1C.Cc1ccccc1.N → C.CSc1[nH+ -114.1 -1.18 -68.2 +0.000 6
Z19597181 Z19456272 Cc1ccc(NC(=O)NC(=O)CSc2nncn2N)c(C)c1 → O=[SH](=O)N +51.0 -0.25 -10.9 +0.073 7
Z19597181 Z16379965 C.Cc1ccc(NC(=O)NC(=O)CSc2nncn2N)c(C)c1 → Cc1cc(NC( -28.0 +1.36 -34.0 -0.033 6
Z19597181 Z151832316 C.Cc1ccc(NC(=O)NC(=O)CSc(nN)nn)c(C)c1 → cc1c(O)nc( +47.1 +1.77 -21.9 -0.057 7
Z19597181 Z135082068 C.Cc1ccc(-c2nnc(SCC(=O)NC=O)n2N)cc1 → C[C@H](SCc1n +32.5 +1.07 -9.1 +0.042 8
Z19597181 Z20229397 Cc1ccc(-c(nN)nn)cc1.Cc1ccc(N)c(C)c1 → Cc1cc(ncn)sc -50.0 -0.33 -38.0 +0.132 8
Z19597181 Z19650505 C.C.Cc1ccc(-c2nnc(SCC(N)=O)n2N)cc1 → CSc1nc2ccccc2 -83.1 -0.00 -38.7 +0.281 9
Z20229393 Z24314037 Cc1sc2ncnc(SCc3nnco3)c2c1C → CNC(=O)CSc1nnc([C@H]2 +86.0 -2.19 +32.0 +0.192 6
Z20229393 Z14342059 Ccc(C)s.SCc1nnc(-c2ccccc2)o1 → CSc1nnc(-c2cccs2)n1 +133.2 +0.92 +0.4 -0.105 6
Z20229393 Z235511374 C.c1ccc(-c2nnco2)cc1 → O=CNc1cccc(O)c1 -23.0 -1.21 +10.4 +0.173 12
Z20229393 NMT-TY0601 Ccc(C)s.SCc1nnc(-c2ccccc2)o1 → CC(=O)Nc1ccc(S(N)(= +91.1 -2.25 +82.3 -0.070 6
Z20229393 NMT-TY0958 Ccc(C)s.SCc1nnc(-c2ccccc2)o1 → N.Nc1cccc(S(N)(=O)= +77.1 -2.19 +79.3 -0.207 6
Z20229393 Z19160931 Cc1sc2ncnc(SCc3nnco3)c2c1C → CO.C[C@H](Sc1nc2cc(S( +53.0 -2.05 +59.8 +0.184 6
Z20229393 KB_chagas_205 Cc1sc2ncnc(SCc3nnco3)c2c1C → Cl.NC(=O)CSc1ccc(-c2c +2.4 -0.73 +3.1 +0.309 6
Z20229393 Z49724748 Cc1sc2ncnc(SCc3nnco3)c2c1C → Br.C.C.O=C(CS)N/N=C\c +70.8 -1.23 +37.5 -0.138 6
Z20229393 Z31183768 Cc1sc2ncnc(SCc3nnco3)c2c1C → Cc1noc(C)c1CSc(n)/c([ +106.5 -0.25 +36.5 +0.050 6
Z20229393 NMT-TY0945 Ccc(C)s.SCc1nnc(-c2ccccc2)o1 → CCCS.Nc1cccc(S(N)(= +1.0 -3.17 +80.2 -0.091 6
Z20229393 Z31243438 C.C.Cc1nnc(-c2ccccc2)o1 → C.CCC.Cn1cnnn1 -50.1 -2.49 +4.7 +0.283 10
Z20229393 Z24181579 Cc1sc2ncnc(SCc3nnco3)c2c1C → C=CCn1c(SCC(=O)NC)nnc +112.1 -1.54 +32.0 +0.007 6
Z20229393 Z56821211 Cc1sc2ncnc(SCc3nnco3)c2c1C → C=NNC(=O)CSc1nc2ccccc +1.9 -2.42 +35.0 -0.111 6
Z20229393 Z92413403 Cc1sc2ncnc(SCc3nnco3)c2c1C → NC(=O)CSc1nnc(-c2ccnc +76.1 -2.60 +68.2 +0.156 6
Z20229393 NMT-TY0612 Ccc(C)s.SCc1nnc(-c2ccccc2)o1 → CC(=O)Nc1ccc(S(N)(= +105.1 -2.20 +82.3 -0.094 6
Z20229393 Z56802793 Cc1sc2ncnc(SCc3nnco3)c2c1C → C[n+]1c(S)n[nH]c1CSc( -58.0 -2.81 -18.0 +0.048 6
Z20229393 Z19456272 CSc1ncnc2sc(C)c(C)c12 → O=S(=O)(c1cccc(CS)c1)N1CCO +107.1 -1.87 +39.3 +0.120 11
Z20229393 Z16379965 Ccc(C)s.c1ccc(-c2nnco2)cc1 → Cc1cc(NC=O)no1.c1ccsc +28.0 -0.27 +16.2 +0.015 8
Z20229393 Z151832316 C.C.SCc1nnc(-c2ccccc2)o1 → CSc1nnc(NC[C@H]2CCCO2)s +103.1 +0.15 +28.4 -0.010 9
Z20229393 Z135082068 Cc1sc2ncnc(SCc3nnco3)c2c1C → C.C[C@H](SCc1nc(N)nc( +88.5 -0.55 +41.1 +0.089 6
Z20229393 Z20229397 c1ccc(-c2nnco2)cc1 → Cn1cccc1C(=O)NC=O +6.0 -1.96 +12.2 +0.179 13
Z20229393 Z19650505 Cc1sc2ncnc(SCc3nnco3)c2c1C → nc([nH])SCC(=O)Nc1ccc -27.1 -1.63 +11.5 +0.328 6
Z24314037 Z14342059 COc1ccccc1O.O=CNCc1ccc2c(c1)OCO2 → O=c1ccnc2sc3ccc +47.2 +3.10 -31.6 -0.297 9
Z24314037 Z235511374 CNC(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1C.OCO → Cc1cc2 -109.1 +0.97 -21.6 -0.019 6
Z24314037 NMT-TY0601 Cn1c(SCC(N)=O)nnc1[C@H]1COc2ccccc2O1.OCO → CC(=O)N +5.0 -0.06 +50.3 -0.262 7
Z24314037 NMT-TY0958 Cn1c(SCC(N)=O)nnc1[C@H]1COc2ccccc2O1.OCO → CCSc1nc -8.9 -0.01 +47.2 -0.399 7
Z24314037 Z19160931 CNC(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1C.OCO → CO.C[C -33.0 +0.14 +27.8 -0.007 6
Z24314037 KB_chagas_205 CNC(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1C.OCO → Cl.NC( -83.6 +1.46 -29.0 +0.117 6
Z24314037 Z49724748 Cn1c(SCC(N)=O)nnc1[C@H]1COc2ccccc2O1.OCO → Br.C.O= -15.2 +0.96 +5.4 -0.330 7
Z24314037 Z31183768 CNC(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1C.OCO → Cc1noc +20.5 +1.94 +4.5 -0.142 6
Z24314037 NMT-TY0945 CNC(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1C.OCO → N.[H]/ -85.0 -0.98 +48.2 -0.283 6
Z24314037 Z24181579 H → C=C +26.0 +0.65 +0.0 -0.185 31
Z24314037 Z56821211 Cn1c(SCC(N)=O)nnc1[C@H]1COc2ccccc2O1.OCO → Cn1c(SC -84.1 -0.24 +3.0 -0.303 7
Z24314037 Z92413403 C.COc1ccccc1O.Cc1ccc2c(c1)OCO2 → C1CC1.NS(=O)(=O)c -10.0 -0.41 +36.1 -0.036 11
Z24314037 NMT-TY0612 Cn1c(SCC(N)=O)nnc1[C@H]1COc2ccccc2O1.OCO → CSc1nc( +19.1 -0.02 +50.3 -0.286 7
Z24314037 Z56802793 CC(=O)NCc1ccc2c(c1)OCO2.c1ccc2c(c1)OCCO2 → CSc1[nH -144.0 -0.62 -50.0 -0.144 7
Z24314037 Z19456272 CNC(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1C → O=S(=O)(c1 +21.0 +0.31 +7.3 -0.072 9
Z24314037 Z16379965 CNC(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1C.OCO → Cc1cc( -58.0 +1.92 -15.8 -0.177 6
Z24314037 Z151832316 CNC(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1C.OCO → Oc1nc( +17.1 +2.33 -3.7 -0.202 6
Z24314037 Z135082068 Cn1cnnc1[C@H]1COc2ccccc2O1.OCO → C.Cc1ccc(Nc2nc(C) +2.5 +1.63 +9.1 -0.102 12
Z24314037 Z20229397 Cnc(nn)[C@H]1COc2ccccc2O1.ccc1c(c)OCO1 → Cc1cc(ncn -80.0 +0.23 -19.9 -0.012 8
Z24314037 Z19650505 CNC(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1C → NC(=O)CSc1 -113.1 +0.56 -20.5 +0.136 9
Z14342059 Z235511374 CSc1nnc(-c2cccs2)n1Cc1ccccc1.O.sc1ccccc1 → O=C(CS) -156.2 -2.13 +10.0 +0.278 6
Z14342059 NMT-TY0601 CSc1nnc(-c2cccs2)n1Cc1ccccc1.sc1ccccc1 → CC(=O)Nc1 -42.1 -3.17 +82.0 +0.035 7
Z14342059 NMT-TY0958 CSc1nnc(-c2cccs2)n1Cc1ccccc1.sc1ccccc1 → N.Nc1cccc -56.1 -3.11 +78.9 -0.102 7
Z14342059 Z19160931 Cn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nnc1-c1cccs1 → CO -80.2 -2.97 +59.4 +0.289 6
Z14342059 KB_chagas_205 Cn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nnc1-c1cccs1 → Cl -130.8 -1.65 +2.7 +0.414 6
Z14342059 Z49724748 O=c1cc(CSc2nnc(-c3cccs3)n2)nc2sc3ccccc3n12 → Br.C. -62.3 -2.15 +37.1 -0.033 7
Z14342059 Z31183768 Cn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nnc1-c1cccs1 → Cc -26.7 -1.17 +36.1 +0.155 6
Z14342059 NMT-TY0945 CSc1nnc(-c2cccs2)n1Cc1ccccc1.O.sc1ccccc1 → CCCS.Nc -132.2 -4.09 +79.9 +0.014 6
Z14342059 Z31243438 CSc1nnc(-c2cccs2)n1Cc1ccccc1.O.sc1ccccc1 → C.Cn1nn -183.2 -3.41 +4.3 +0.388 6
Z14342059 Z24181579 O=c1ccnc2sc3ccccc3n12.c1ccccc1.cccs → C=C.COc1cccc -21.1 -2.46 +31.6 +0.112 9
Z14342059 Z56821211 O=c1cc(CSc2nnc(-c3cccs3)n2)nc2sc3ccccc3n12 → Cn1c( -131.2 -3.34 +34.7 -0.006 7
Z14342059 Z92413403 Cc1ccccc1.O=c1ccnc2sc3ccccc3n12.cccs → C1CC1.NS(=O -57.1 -3.52 +67.8 +0.261 8