Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- Clc1ccccc1NC(=O)c1cnn(c1NC(=O)c1sccc1)c1ccccc1
MolClass #153339
RIXJXLSTHUHDDS-UHFFFAOYSA-N
- COc1ccc(OC)c(c1)C=C1SC(=S)N(CC(O)=O)C1=O
MolClass #153340
VHMUNLHTNCYFPB-UHFFFAOYSA-N
- CN(C)C=NN1C(C)=Nc2sc3CCCCc3c2C1=O
MolClass #153341
YQMZAMUYHLHEGN-UHFFFAOYSA-N
- CN1C(=O)N(Cc2ccccc2Br)c2ccccc12
MolClass #153342
VZUWJBZKVWTRCX-UHFFFAOYSA-N
- Cc1cc(C)n(n1)C(=O)Cc1cccc2ccccc12
MolClass #153343
VFRITOOEVYPSNM-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1C)C(=O)N1CCN(CC1)c1cccc(C)c1C
MolClass #153344
UQGJUGQRCFKPFM-UHFFFAOYSA-N
- CCCOc1cc(ccc1C=C1C(=O)NC(=S)NC1=O)N(CC)CC
MolClass #153345
KDCIPVHFTBMTFX-UHFFFAOYSA-N
- Cc1ccc(cc1)C(=O)NC(NCc1occc1)C(Cl)(Cl)Cl
MolClass #153346
VXXILYYJSZFJDW-UHFFFAOYSA-N
- O=C(Nc1n(ncc1C(=O)Nc1ccccc1)c1ccccc1)c1ccccc1
MolClass #153347
JNTVWZUABQPSKA-UHFFFAOYSA-N
- Cc1ccccc1N1C(=O)C2C3C=CC(C2C1=O)C3=C1CCCC1
MolClass #153348
OMWHWNXMGRTOLH-UHFFFAOYSA-N
- C1CCN(Cc2ccc3ccccc3c2)C(C1)c1cccnc1
MolClass #153349
FIIMUBJUAWSBRS-UHFFFAOYSA-N
- CCCn1c(nc2ccccc12)C(O)c1ccc(OC)cc1
MolClass #153350
BJXLORKMCAZXRI-UHFFFAOYSA-N
- CC1=CC(=O)Oc2cc(OCc3ccc(F)cc3)ccc12
MolClass #153351
ZOJWIXWYOSBCIA-UHFFFAOYSA-N
- O=C(Nc1cccnc1)c1cc(nc2ccccc21)c1ccccc1
MolClass #153352
DMOOPUYRZLYVNK-UHFFFAOYSA-N
- Cn1c(=O)c(=NNC(=O)c2ccccn2)c2ccccc12
MolClass #153353
WFJUUDMDLVFLAO-UHFFFAOYSA-N
- COc1ccccc1CNC(=O)CSc1ccc(Cl)cc1
MolClass #153354
PSSUSOUZANHKIJ-UHFFFAOYSA-N
- Cc1cc(NN=Cc2ccccc2O)nc2ccccc12
MolClass #153355
FBFCGDAMQYXTIH-UHFFFAOYSA-N
- Clc1ccc2OC(=CC(=O)c2c1)C(Cl)(Cl)Cl
MolClass #153356
NTDHYMSVCBGQJF-UHFFFAOYSA-N
- CC(Sc1ccccc1)C(=O)NN=C1CCN(C)CC1
MolClass #153357
HJLDJLWPZXCMEY-UHFFFAOYSA-N
- CC(C)C(=O)NC(=S)Nc1ccc(C)cc1
MolClass #153358
VZFYUBHJQXCEHU-UHFFFAOYSA-N
- Clc1ccc(CN2CCCCC2c2cccnc2)cc1
MolClass #153359
MTHGWWLIOZAHNR-UHFFFAOYSA-N
- COc1ccccc1C=C1SC(=S)N(CNc2ccccc2Cl)C1=O
MolClass #153360
UQCRTWVWYDXOJH-UHFFFAOYSA-N
- Brc1oc(cc1)C(=O)NC(=Cc1ccc2OCOc2c1)C(=O)Nc1ccccc1
MolClass #153361
UDXPVKCCAYEJEH-UHFFFAOYSA-N
- CC1CC(Nc2ccccc2)c2ccccc2N1C(=O)Cn1c(=O)c2ccccc2c1=O
MolClass #153362
AEOYWQXGYLRKDO-UHFFFAOYSA-N
- CCOC(=O)c1sc2N=CNC(=N)c2c1C
MolClass #153363
HWZSSWNTLPLHMF-UHFFFAOYSA-N
- Nc1sc(Cc2cccc(Cl)c2Cl)cn1
MolClass #153364
FHYYBLWDYNACNA-UHFFFAOYSA-N
- CC1(C)Cc2c(sc3N=Cn4nc(nc4c23)c2ccccc2O)C(C)(C)N1
MolClass #153365
WEYLAOAQZSAASB-UHFFFAOYSA-N
- Cc1cc(nc2ccccc12)N1CCNCC1
MolClass #153366
LCRABWZMGNEZJV-UHFFFAOYSA-N
- COc1cccc(C=NNC(=O)COc2cc(C)ccc2C(C)C)c1
MolClass #153367
AQOJRWBEZOPZBO-UHFFFAOYSA-N
- OC(=O)c1ccccc1C(=O)c1ccc2ccccc2c1O
MolClass #153368
ZBWGQLXHDJCVIR-UHFFFAOYSA-N
- CCN(CC)C(=S)SCC(=O)Nc1cc(C)ccc1C
MolClass #153369
ANOZSCHMJWAMAM-UHFFFAOYSA-N
- CC(C)c1ccc(C)cc1OCC(=O)NN=Cc1ccc(O)cc1
MolClass #153370
GQIZUJLUAYWFKR-UHFFFAOYSA-N
- Cc1cc(Br)ccc1S(=O)(=O)N1CCCCC1
MolClass #153371
MLZHDVKZGBUFLU-UHFFFAOYSA-N
- CN1C(=O)NC(=O)c2n3CC(Oc3nc12)c1ccc(Cl)cc1
MolClass #153372
VATIGQMNNVOPEX-UHFFFAOYSA-N
- CCOC(=O)C1C(NC(=S)NC=1C)c1cccc(Cl)c1
MolClass #153373
CCFLALOBYPFOPH-UHFFFAOYSA-N
- CCCC1=CC(=O)Oc2cc(OCC)ccc12
MolClass #153374
KAVXFUQHTJCZGV-UHFFFAOYSA-N
- Cc1cc(OCC(=O)NN=Cc2cccnc2)ccc1Cl
MolClass #153375
FUMPEBGQLUTFBM-UHFFFAOYSA-N
- CC(C)c1ccc(C)cc1OCC(=O)NCc1cccnc1
MolClass #153376
HTAQPFMSIVLNCO-UHFFFAOYSA-N
- CCCOc1ccccc1C=NNC(=O)COc1cc(C)ccc1C(C)C
MolClass #153377
RELKTADPLMOVMG-UHFFFAOYSA-N
- Cc1ccc2OC=C(C(=O)c3ccccc3Cl)C(=O)c2c1
MolClass #153378
YZXWBOWAKYQTOB-UHFFFAOYSA-N
- CC1Oc2ccccc2C(=O)C=1C(=O)c1ccccc1Cl
MolClass #153379
LCWBXVIVRFPLMP-UHFFFAOYSA-N
- CC1Oc2cc(C)ccc2C(=O)C=1C(=O)c1ccccc1Cl
MolClass #153380
HXHWJSPLJHGAGG-UHFFFAOYSA-N
- O=C(C=C(n1cncn1)c1ccccc1)c1ccccc1
MolClass #153381
OVIZZCYKCQXXIQ-UHFFFAOYSA-N
- CC1NC2CC(CC(=O)C=2C(c2ccncc2)C=1C(=O)OCc1ccccc1)c1ccccc1
MolClass #153382
NVTQCWQVFWEODO-UHFFFAOYSA-N
- Nc1cc(nn1Cc1cccc(Cl)c1)c1ccccc1
MolClass #153383
FHEISEGOBKMYOS-UHFFFAOYSA-N
- OC(=O)C1(O)c2ccccc2c2ccc(Cl)cc21
MolClass #153384
SVOAUHHKPGKPQK-UHFFFAOYSA-N
- COc1cccc(C=NNC(=O)COc2cc(C)ccc2C(C)C)c1O
MolClass #153385
KMENPMGNLOQQCC-UHFFFAOYSA-N
- CCOC(=O)N1CCN(CC1)c1nc(C)c2C(=O)CC(C)Cc2n1
MolClass #153386
MQHDVBVKAYIRKN-UHFFFAOYSA-N
- CC(C)c1ccc(C)cc1OCC(=O)NNC(=O)c1cccnc1
MolClass #153387
JEBROGZACJAXOC-UHFFFAOYSA-N
- CC(C)c1ccc(C)cc1OCC(=O)NN=Cc1ccncc1
MolClass #153388
FUXNLOQBVUUYGZ-UHFFFAOYSA-N
- CC1Oc2ccc(Cl)cc2C(=O)C=1C(=O)c1ccccc1Cl
MolClass #153389
QFOKCOCLCSBDGQ-UHFFFAOYSA-N
- Cc1oc(cc1)C=NNC(=O)COc1ccccc1Br
MolClass #153390
BRKHRWYQGXAQAX-UHFFFAOYSA-N
- COC(=O)C1C(c2cccc(F)c2)C2C(=O)CC(CC=2NC=1C)c1ccc(OC)cc1
MolClass #153391
VXLMVFZGDZNLJP-UHFFFAOYSA-N
- CCOC(=O)CSC1=Nc2ccccc2C(=O)N1CC1CCCC1
MolClass #153392
ZPZLCJRNVCYCIB-UHFFFAOYSA-N
- CCc1ccc2oc(nc2c1)c1cccc(NC(C)=O)c1
MolClass #153393
QTHNDVMBUKJECM-UHFFFAOYSA-N
- COc1ccc(C=NNC(=O)COc2cc(C)ccc2C(C)C)cc1O
MolClass #153394
YIDZQXOTTNQKOL-UHFFFAOYSA-N
- O=C(NN=Cc1cccnc1)c1oc2ccccc2c1
MolClass #153395
RZXPNOSCWJYQCV-UHFFFAOYSA-N
- CC(C)c1ccc(C)cc1OCC(=O)NN=Cc1ccc(cc1)C(O)=O
MolClass #153396
CYBBJAMRNYKFNQ-UHFFFAOYSA-N
- COc1ccc2OC=C(C(=O)c3ccccc3Cl)C(=O)c2c1
MolClass #153397
RRTYRDHBQJHBKJ-UHFFFAOYSA-N
- CCOc1ccc(c2ccccc12)S(=O)(=O)NCc1ccccc1
MolClass #153398
NQFRAZVIRKTPHH-UHFFFAOYSA-N
- CC(C)C1CCC(C)C(=Cc2ccc(N)cc2)C1=O
MolClass #153399
GTUBLXPYISHKLW-UHFFFAOYSA-N
- COC(=O)C1C(c2ccccc2F)C2C(=O)CC(CC=2NC=1C)c1ccc(Cl)cc1
MolClass #153400
VNVRIFOIKKKMRY-UHFFFAOYSA-N
- COc1cc(Br)c(cc1OC)C1CC(=O)Nc2c1ccc1ccccc21
MolClass #153401
NFOGOXLEMKJHFI-UHFFFAOYSA-N
- OC(C(=O)NN=Cc1cccnc1)c1ccccc1
MolClass #153402
JZZNOWHIYQEEGB-UHFFFAOYSA-N
- Clc1ccc2OC=C(C(=O)c3ccccc3Cl)C(=O)c2c1
MolClass #153403
YQAKKVCQBWROQM-UHFFFAOYSA-N
- CC(SC(=S)N(C)C)C(=O)c1cc(Br)ccc1O
MolClass #153404
ARQWHKIUQXPZHS-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(OCc2ccccc2Cl)cc1
MolClass #153405
LDIFYZGCGRNXGX-UHFFFAOYSA-N
- Cc1cc(C)c(c(C)c1)S(=O)(=O)NCc1ccccn1
MolClass #153406
RCBXQALFHNNNPJ-UHFFFAOYSA-N
- Cc1cc(I)ccc1S(=O)(=O)NCc1ccccn1
MolClass #153407
QKOVCSMKEIIZLV-UHFFFAOYSA-N
- CCOC(=O)C1C(c2ccccc2F)C2C(=O)CC(CC=2NC=1C)c1ccc(OC)cc1
MolClass #153408
MAOINNGKGLUBGX-UHFFFAOYSA-N
- CCc1sc2ncnc(N3CCN(CC3)C(=O)c3ccccc3)c2c1
MolClass #153409
YSZRMVPNQGZBKY-UHFFFAOYSA-N
- CC(C)c1cc(Br)c(C)c(Br)c1OCC(=O)NN=Cc1ccccn1
MolClass #153410
FBJHKUITSHYGLV-UHFFFAOYSA-N
- Clc1cccc(OCC(=O)NN=Cc2cccnc2)c1
MolClass #153411
DJRWTLSLFYERGX-UHFFFAOYSA-N
- Clc1ccccc1C(=O)C1=COc2ccccc2C1=O
MolClass #153412
CWDHRDJEIPBRTN-UHFFFAOYSA-N
- CC1CCCN(C1)C(=S)SCC(=O)c1cc(Br)cc(Br)c1O
MolClass #153413
WVXUIXINYPYVRB-UHFFFAOYSA-N
- [O-][N+](=O)c1cccc(COc2ccccc2C=O)c1
MolClass #153414
UYPRQLSCFSVQOX-UHFFFAOYSA-N
- Cc1nn(c(=O)c1=NNc1ccccc1C(O)=O)c1ccccc1
MolClass #153415
BLZHUECAIOIEOD-UHFFFAOYSA-N
- O=S(=O)(NCc1ccccn1)c1cccc2ccccc21
MolClass #153416
LYUIYUXDRYTIOE-UHFFFAOYSA-N
- Clc1sc(cc1)C(=O)C=CNc1ccccn1
MolClass #153417
QJEISEPUMUKUER-UHFFFAOYSA-N
- COc1ccc(CNC(=O)c2ccc(cc2)N(C)S(=O)(=O)c2ccccc2)cc1
MolClass #153418
WNWPQURQXRUPIP-UHFFFAOYSA-N
- Cc1cc(NN=Cc2ccncc2)nc2ccccc12
MolClass #153419
YHEOEWAPXYGOOW-UHFFFAOYSA-N
- CN1CCN(CC1)c1cc(C)c2ccccc2n1
MolClass #153420
FRJPYTKAMYVLFY-UHFFFAOYSA-N
- Cc1ccc2OC=C(C(=O)c3ccc(Cl)cc3)C(=O)c2c1
MolClass #153421
IHRJCFXNLNUTLE-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(COc2ccccc2C=O)cc1
MolClass #153422
AXZLBQBZZLPIMB-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(COc2ccc(Br)cc2C=O)cc1
MolClass #153423
QUVOHVOTQSPITP-UHFFFAOYSA-N
- CCOC(=O)N1CCC(CC1)Nc1cccc(SC)c1
MolClass #153424
MVDGKJXUKZSMBW-UHFFFAOYSA-N
- CC(C)C1CCC(C)C(=Cc2ccc(NC(=O)CCC(O)=O)cc2)C1=O
MolClass #153425
PBMVZXBUWLFUMN-UHFFFAOYSA-N
- O=C(COc1ccccc1c1ccccc1)NN=Cc1cccnc1
MolClass #153426
ZPRWACBEXKZXCS-UHFFFAOYSA-N
- Cc1ccc(OCC(=O)NN=Cc2cccnc2)c(c1)N(=O)=O
MolClass #153427
PKLJFXAZQKRJHQ-UHFFFAOYSA-N
- Cc1ccc2OC=C(C(=O)c3ccccc3C)C(=O)c2c1
MolClass #153428
SUXKWVMCVPVZMB-UHFFFAOYSA-N
- Oc1c(Br)cc(Br)cc1C(=O)CSC(=S)N1CCCC1
MolClass #153429
YHASDVHEIVBFTJ-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(COc2ccccc2CO)cc1
MolClass #153430
UOYQZRVYSQHHFV-UHFFFAOYSA-N
- COC(=O)C(Cc1ccccc1)NC(=O)c1cccc2ccccc21
MolClass #153431
SUMXFJYSCPKAMO-UHFFFAOYSA-N
- O=C(NN=C1C(=O)c2ccccc2C1=O)c1ccccc1
MolClass #153432
WDKQLYHQNBQDHB-UHFFFAOYSA-N
- Cc1cc(I)ccc1S(=O)(=O)NCc1cccnc1
MolClass #153433
LVQVWWGIUWMMRH-UHFFFAOYSA-N
- Brc1ccc(CN2CCCCC2c2cccnc2)cc1
MolClass #153434
XJPFNFYDIOHZMJ-UHFFFAOYSA-N
- CCOc1ccc(c2ccccc12)S(=O)(=O)NCc1ccncc1
MolClass #153435
ZJAVPUGFKPHMMJ-UHFFFAOYSA-N
- O=S(=O)(NCc1ccccn1)c1ccc2OCCOc2c1
MolClass #153436
FMZDCECHCQBGMY-UHFFFAOYSA-N
- CSc1ccc(cc1)S(=O)(=O)NCc1ccccn1
MolClass #153437
GUDCOCBYYMSVSV-UHFFFAOYSA-N
- O=C1CCCC2=C1C(Nc1ccc3ccccc3c12)c1ccc(cc1)c1ccccc1
MolClass #153438
RESVPDVCOXCQCV-UHFFFAOYSA-N