Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- FC(F)(F)c1ccccc1NC(=O)CSC1=Nc2sc3CCCc3c2C(=O)N1CC=C
MolClass #151139
POIVSMRKHSHGCV-UHFFFAOYSA-N
- Clc1ccc(Nc2ncnc3ccccc23)cc1
MolClass #151140
HVQKUFLVCTWWEN-UHFFFAOYSA-N
- CC(=O)c1cccc(Nc2ncnc3ccccc23)c1
MolClass #151141
GIROZUSLLFRUDH-UHFFFAOYSA-N
- COc1ccc(cc1OC)C=C1SC2=NC(=O)C(Cc3ccccc3)=NN2C1=O
MolClass #151142
JDVYRVFFFJYYJL-UHFFFAOYSA-N
- CC1(C)CC2CC(C)(CN2C(=O)CCCN2C(=O)c3cccc4cccc(C2=O)c43)C1
MolClass #151143
RMIRJSKLQTXWMS-UHFFFAOYSA-N
- Cc1ccccc1OCc1nn2C=Nc3sc4CCCCc4c3c2n1
MolClass #151144
QBWDJNPLWFEKBE-UHFFFAOYSA-N
- O=c1c(sc2ccccc12)=CNc1cccnc1
MolClass #151145
NVVFFZQGRKIAPR-UHFFFAOYSA-N
- CCc1sc(NS(=O)(=O)c2ccc(NC=c3sc4ccccc4c3=O)cc2)nn1
MolClass #151146
XYWZJOZKGOQOLJ-UHFFFAOYSA-N
- CC(C)(C)C1OC(=O)c2c(scc2c2sccc2)N=1
MolClass #151147
ICEASDDVJYLFJT-UHFFFAOYSA-N
- CCOC(=O)c1c(C)n(C)c2ccc(OC(=O)c3occc3)cc21
MolClass #151148
OPKTZXIDVOFXRV-UHFFFAOYSA-N
- CCOC(=O)c1c(C)c(C)sc1NC=c1c(=O)n(C)c2ccccc21
MolClass #151149
JRGVJXGEFSAEFV-UHFFFAOYSA-N
- Cn1c(=O)c(=CNc2cccc3ccccc23)c2ccccc12
MolClass #151150
WFKMFPZJYVAXNJ-UHFFFAOYSA-N
- Cc1ccc(cc1)n1nc(C)c(=CNc2ccncc2)c1=O
MolClass #151151
ZALWXYFSOGLXEQ-UHFFFAOYSA-N
- COc1cc2nc3n(C(C)C)c4ccccc4c3nc2cc1OC
MolClass #151152
OXLYCLKJUYFXKO-UHFFFAOYSA-N
- COc1ccc(cc1)C(O)CN1C(=N)N(C)c2ccccc12
MolClass #151153
XUQRYEWVAILHSY-UHFFFAOYSA-N
- OC(CN1C(=N)N(CCN2CCCCC2)c2ccccc12)c1sccc1
MolClass #151154
IGJCSHWYBGBDJT-UHFFFAOYSA-N
- COC(=O)CN1C(=N)N(CCN2CCCCC2)c2ccccc12
MolClass #151155
QXJMWFJCGMBRPK-UHFFFAOYSA-N
- CC(C)(C)C(=O)CN1C(=N)N(CC=C)c2ccccc12
MolClass #151156
HMXPFULHRKVCNO-UHFFFAOYSA-N
- CCCCN1C(=N)N(CCO)c2ccccc12
MolClass #151157
VPFNMWMZZWRKIL-UHFFFAOYSA-N
- OCCN1C(=N)N(CC=C)c2ccccc12
MolClass #151158
YRVJEGYSKMHTCV-UHFFFAOYSA-N
- CCOC(=O)c1cnn(c1NC(=O)C(C)(C)C)c1ccccc1
MolClass #151159
JUSVWBFYAUUPSV-UHFFFAOYSA-N
- Cc1nn2C(N)=CC(=Nc2c1c1ccccc1)c1ccccc1
MolClass #151160
AOKDUJNTZSRKID-UHFFFAOYSA-N
- COc1cc(C=C2Sc3nc4ccccc4n3C2=O)cc2SC(=O)Oc12
MolClass #151161
MNCLPWLQJBACST-UHFFFAOYSA-N
- Cc1ccsc1C1Nc2ccc3ccccc3c2C2CC(C)(C)CC(=O)C1=2
MolClass #151162
JQZKPSQIQWWCHN-UHFFFAOYSA-N
- COc1cc(cc(OC)c1OC(=O)N(C)C)C=C1Sc2nc3ccccc3n2C1=O
MolClass #151163
GMOOTWXSTXZEEG-UHFFFAOYSA-N
- CN1CCN(CC1)c1nc2nonc2nc1N1CCN(C)CC1
MolClass #151164
QVCKFMWZMITHFC-UHFFFAOYSA-N
- NS(=O)(=O)c1ccc(Nc2nnc(c3ccccc3)c3ccccc23)cc1
MolClass #151165
XJZGVGGXZKPYHH-UHFFFAOYSA-N
- O=C1OC(=Nc2ccccc12)c1cccc(c1)N1C(=O)c2ccccc2c2ccccc2C1=O
MolClass #151166
OVVXBTVZDTYCKV-UHFFFAOYSA-N
- COc1ccc(cc1)S(=O)(=O)N=C1NC(=O)C(S1)=c1c(=O)n(C)c2ccccc21
MolClass #151167
XKUFJLBSSJCZCH-UHFFFAOYSA-N
- FC(F)C(F)(F)C1CC(=Nc2ccccc2N=1)c1sccc1
MolClass #151168
SMQJGEOOOMKPJL-UHFFFAOYSA-N
- [O-][N+](=O)c1cccc(c1)C1C2N3CCC(CC3)C2=NN1C(C)=O
MolClass #151169
QMRWUEGSQCBNKA-UHFFFAOYSA-N
- COc1ccc(cc1)C1C2N3CCC(CC3)C2=NN1C(C)=O
MolClass #151170
BDLJTLHXWZKVLX-UHFFFAOYSA-N
- Cc1sc2N=C(NC(=O)c2c1C)SCC(=O)NCc1occc1
MolClass #151171
RCUQXNIZNQXWHL-UHFFFAOYSA-N
- OCCNC(=O)c1ccc(CSC2NC(=O)c3c4CCCCc4sc3N=2)cc1
MolClass #151172
PSOYKLWNTRFSRT-UHFFFAOYSA-N
- Cc1sc2N3C(CSC4NC(=O)c5c6CCCCc6sc5N=4)CSC3=NC(=O)c2c1C
MolClass #151173
YWBILSVYZYKYMD-UHFFFAOYSA-N
- C=CCN1C(=S)NN=C1CCN1C(=O)c2cccc3cccc(C1=O)c32
MolClass #151174
VBURIFZIMZNHEG-UHFFFAOYSA-N
- O=C(CSC1NC(=O)c2c3CCCCc3sc2N=1)NCc1occc1
MolClass #151175
QRMHFQGFENDMSB-UHFFFAOYSA-N
- O=c1n(CN2C(=S)Sc3ccccc23)c2cccc3cccc1c32
MolClass #151176
OFZWTFDNGHCJKM-UHFFFAOYSA-N
- O=C1C=C(Sc2c1ccc1ccccc21)c1ccccc1
MolClass #151177
FIPDWTYFDMUSNT-UHFFFAOYSA-N
- CN(C)c1ccc(cc1)C1CC(=NN1C(=O)CCC(O)=O)c1sccc1
MolClass #151178
ADETYNXHGKOOCO-UHFFFAOYSA-N
- Oc1c(ccc2cccnc12)C(Nc1ccccn1)c1ccc(cc1)C(F)(F)F
MolClass #151179
INVQPPWIRWLBBU-UHFFFAOYSA-N
- CCC1=Nc2sc3CCCc3c2c2nnc(C)n12
MolClass #151180
PAMDOAUASDEVQC-UHFFFAOYSA-N
- O=C1OC(=Nc2sc3CCCCc3c12)C12CC3CC(CC(C3)C1)C2
MolClass #151181
ZCBKIUFJKUZUPD-UHFFFAOYSA-N
- OCCNC(=O)CSC1=Nc2sc3CCCCc3c2C(=O)N1CC=C
MolClass #151182
VUIGILPSGODIBL-UHFFFAOYSA-N
- CCOC(=O)CSC1=Nc2sc(C)c(C)c2C(=O)N1CC=C
MolClass #151183
GIRCMTHCUBUQKG-UHFFFAOYSA-N
- Nc1c(n2C=CC=Cc2c1c1scc(n1)c1ccccc1)C(=O)c1ccccc1
MolClass #151184
ODHNOPZGZPBZBN-UHFFFAOYSA-N
- CCc1ccc(cc1)N1CC(O)Cn2c1nc1N(C)C(=O)N(C)C(=O)c21
MolClass #151185
WAUWAJQONLWVSG-UHFFFAOYSA-N
- COc1ccc(OC)c(c1)N1C(=O)c2ccccc2c2ccccc2C1=O
MolClass #151186
WJWLLHNCKPUFJY-UHFFFAOYSA-N
- CN(C)c1nc(nc(n1)N1CC(=O)N(C1=N)c1ccc(Cl)cc1)N(C)C
MolClass #151187
FRHTZFCGXMPDOI-UHFFFAOYSA-N
- CSc1ccc(CN2CCN(CC2)Cc2ccccc2Cl)cc1
MolClass #151188
SUIMUMSHEQVQDC-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(OC)c(OC)cc1CN1CCN(CC1)Cc1occc1
MolClass #151189
ZLJVLZFHCHLOKD-UHFFFAOYSA-N
- Clc1ccccc1C1SCCN1C(=O)C1=Cc2ccccc2OC1=O
MolClass #151190
GLGNLNAEAKAPEN-UHFFFAOYSA-N
- CC1CC(Nc2ccccc2)c2ccccc2N1S(=O)(=O)c1ccc(Br)cc1
MolClass #151191
JNCGTSPFAPSPJC-UHFFFAOYSA-N
- Oc1c2ccccc2c2nc3ccccc3nc2c1c1ccc(F)cc1
MolClass #151192
PNAQJYYWTTZBAZ-UHFFFAOYSA-N
- Cc1cc(C)n(CC(=O)n2c3ccccc3c3ccccc23)n1
MolClass #151193
YVIPQPMEQPBYGJ-UHFFFAOYSA-N
- O=C1N(c2ccc3ncccc3c2)C(=O)c2cccc3cccc1c32
MolClass #151194
AQTWMUUOCRXCPX-UHFFFAOYSA-N
- Cc1nc(Nc2nc(O)cc(CSc3ccc(Cl)cc3)n2)nc2ccccc12
MolClass #151195
MRMNCFGODMCHHJ-UHFFFAOYSA-N
- Cc1cc(O)nc(Nc2nc(C)c3cc(C)c(C)cc3n2)n1
MolClass #151196
JFRCOUDVUJLEIQ-UHFFFAOYSA-N
- Cc1cc(C)c2nc(Nc3nc(O)cc(O)n3)nc(C)c2c1
MolClass #151197
KOOSSHUQVBYWBQ-UHFFFAOYSA-N
- Cc1ccc2c(C)nc(Nc3nc(O)cc(O)n3)nc2c1
MolClass #151198
NYZAXMXFBCRLDC-UHFFFAOYSA-N
- COc1cc2N=C(OC(=O)c2cc1OC)c1cccc(C)c1
MolClass #151199
LUILEMVFUKHZIU-UHFFFAOYSA-N
- Cc1cc(C)nc(NC(Nc2ccccc2)=NC(=O)NC2CCCCC2)n1
MolClass #151200
ZBFOWCXVMAECIL-UHFFFAOYSA-N
- Cc1cc2NC(C3=COc4ccccc4C3=O)C3C(=O)CC(C)(C)CC=3Nc2cc1C
MolClass #151201
GDFUHVQYWKGXEF-UHFFFAOYSA-N
- O=C1CC(CC2Nc3ccccc3NC(c3ccccn3)C1=2)c1ccccc1
MolClass #151202
ACCKYZZYUGOSOR-UHFFFAOYSA-N
- CC(=O)c1c(N)c2nonc2nc1c1ccccc1
MolClass #151203
WCVHYOVMLHUVCR-UHFFFAOYSA-N
- CC(=O)Nc1cc2C(C)=CC(=O)Oc2cc1C
MolClass #151204
WLDILUCRJMIQSK-UHFFFAOYSA-N
- COc1ccc2N(S(=O)(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(Cl)cc3c2c1
MolClass #151205
NVQFBCKEYYWONS-UHFFFAOYSA-N
- c1ccc(cc1)C#Cc1ccc(nn1)C#Cc1ccccc1
MolClass #151206
DDZLPZXBZARWCF-UHFFFAOYSA-N
- CCN(c1ccccc1)c1nc2nonc2nc1NCCO
MolClass #151207
GWOUHSZBPLUEPW-UHFFFAOYSA-N
- CC(=O)C1=NN(C(N1C(C)(C)C)c1ccc2OCOc2c1)c1ccccc1
MolClass #151208
FCQGWLQZXJZBMS-UHFFFAOYSA-N
- COc1ccc(CN2C(=O)NC(=O)C(=Cc3ccc4OCOc4c3)C2=O)cc1
MolClass #151209
JTVBLQYVMYWICV-UHFFFAOYSA-N
- C1CCN(C1)c1nc2nonc2nc1N1CCCC1
MolClass #151210
ALTGVGMNSKQVFQ-UHFFFAOYSA-N
- Brc1oc(cc1)C(=O)N1CCN(CC1)c1ccccc1
MolClass #151211
LWMQRMYBBRTQCI-UHFFFAOYSA-N
- CC1CCN(CC1)CN1C(=S)N(CN2CCC(C)CC2)c2ccccc12
MolClass #151212
CLXCLHDSNCCGRK-UHFFFAOYSA-N
- CCN(CC)CCNc1nc2nonc2nc1NCCN(CC)CC
MolClass #151213
PIOAXDAFHJQLCD-UHFFFAOYSA-N
- C(Nc1nc2nonc2nc1NCc1occc1)c1occc1
MolClass #151214
CJKDOKMUFJIOEB-UHFFFAOYSA-N
- Cc1oc(CCC(=O)Nc2sc(Cc3cc(Cl)ccc3Cl)cn2)cc1
MolClass #151215
CLEYUUPWDKQMML-UHFFFAOYSA-N
- CCSc1nc(N)c2c3CCCCCc3sc2n1
MolClass #151216
CHILLRRHTFWXAO-UHFFFAOYSA-N
- CCOC(=O)C(NC(=O)N(C)C)(Nc1sc2CCCCCc2c1C(=O)OC)C(F)(F)F
MolClass #151217
HOUUXZAGRZMRMD-UHFFFAOYSA-N
- Fc1ccc(cc1)C(N1CCN(CC1)C1CC(=O)N(C1=O)c1ccc(Cl)cc1)c1ccc(F)cc1
MolClass #151218
CWVZPUWKFRMOJH-UHFFFAOYSA-N
- CC(NC(=O)CSC1=Nc2sc3CCCCc3c2C(=O)N1C)c1ccccc1
MolClass #151219
YDJUPSFRHSYOOK-UHFFFAOYSA-N
- CN(C)CCNC=C1C(=O)NC(=O)N(CCC2CCCCC=2)C1=O
MolClass #151220
DAOYRFCPWSJYSS-UHFFFAOYSA-N
- C1CN(CCO1)c1nc2nonc2nc1Nc1ccc2OCOc2c1
MolClass #151221
INTUKFYJPSGART-UHFFFAOYSA-N
- Cc1sc2N=C(NC(=O)c2c1C)SCC=C
MolClass #151222
JCDAAUZHHDTSTG-UHFFFAOYSA-N
- Cc1cccc(Nc2nc(NCc3occc3)nc(n2)N2CCOCC2)c1
MolClass #151223
XRIFRYRAMVQYND-UHFFFAOYSA-N
- CN1CCN(CC1)Cc1c(C)nc2ccccc2c1O
MolClass #151224
GWSPEDSSTDGZOX-UHFFFAOYSA-N
- FC(F)(F)c1cccc(Nc2ncnc3ccc(Br)cc23)c1
MolClass #151225
DSKPAROKUPBYQP-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc2=NC3(CCCCC3)N=c2c1Nc1ccccc1OC
MolClass #151226
SWPCQWJNTLOSIB-UHFFFAOYSA-N
- Brc1ccc(Nc2nc(nc3ccccc23)c2ccncc2)cc1
MolClass #151227
CYDCXRNSUAEPEB-UHFFFAOYSA-N
- C1CCC(CC1)Nc1nc(nc2ccccc12)c1ccncc1
MolClass #151228
ILIGQOSIMGEJNB-UHFFFAOYSA-N
- CN1CCN(CC1)c1nc(nc2ccccc21)c1ccccc1O
MolClass #151229
AAHWTMBAENYAAT-UHFFFAOYSA-N
- C=CCSC1=Nc2sc3c(CCc4ccccc43)c2C(=O)N1CC=C
MolClass #151230
IRDOIUHJYDULHM-UHFFFAOYSA-N
- CSC1NC(=O)c2c3CCc4ccccc4c3sc2N=1
MolClass #151231
FSSIZEFJQOKNRK-UHFFFAOYSA-N
- C=CCSC1NC(=O)c2c3CCc4ccccc4c3sc2N=1
MolClass #151232
DOGMJWLKMZAIED-UHFFFAOYSA-N
- Oc1cccc2c1sc1N=C3CCCCCN3C(=O)c12
MolClass #151233
ROGKCGCLJPZITK-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(Cl)c(c1)S(=O)(=O)Nc1ccc2oc3CC(C)(C)CC(=O)c3c2c1
MolClass #151234
ABZYCZQNJZOQIN-UHFFFAOYSA-N
- CCn1c2ccc(F)cc2c2CCCC(=O)c12
MolClass #151235
GZRRAGBGTOHJGW-UHFFFAOYSA-N
- CC1CCc2sc3N=C(SCC=C)N(CC=C)C(=O)c3c2C1
MolClass #151236
SNHNRTKCALHBST-UHFFFAOYSA-N
- CCSC1=Nc2sc3CCCc3c2C(=O)N1CC(C)=C
MolClass #151237
YECKVJGBPNRUHU-UHFFFAOYSA-N
- CC(=C)CSC1=Nc2sc3COC(C)(C)Cc3c2C(=O)N1Cc1ccccc1
MolClass #151238
KESZTIHWVNNESE-UHFFFAOYSA-N