Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- Oc1c2ccccc2ccc1c1nn2C=Nc3sc4CCCCCc4c3c2n1
MolClass #151339
HIARVNWTCBGZFS-UHFFFAOYSA-N
- COc1ccc(cc1)c1oc2N=Cn3nc(nc3c2c1c1ccc(OC)cc1)c1ccccc1O
MolClass #151340
BFFQLTACGDMXHV-UHFFFAOYSA-N
- Cc1ccccc1Nc1scc(n1)C1(C)CC2(CC(C)(C)OC2=O)C(=O)O1
MolClass #151341
KRXVKWJVTLVGSE-UHFFFAOYSA-N
- CC(C)CC1CC(C)(OC1=O)c1csc(Nc2ccccc2)n1
MolClass #151342
ZSJMLFXSUTZHQS-UHFFFAOYSA-N
- CC1(CCC(=O)O1)c1csc(Nc2ccccc2Cl)n1
MolClass #151343
BEHUNBYHIYIKNL-UHFFFAOYSA-N
- COc1cc(C)nc(NC(=O)Nc2sc(NS(=O)(=O)c3ccccc3)nc2C)n1
MolClass #151344
DAPPMETWALFJJO-UHFFFAOYSA-N
- COc1ccc(cc1)C1CC2N(COc3ccccc23)N=1
MolClass #151345
WZQAITJWEDKNRA-UHFFFAOYSA-N
- Oc1ncnc2Oc3ncnc(O)c3C(c3ccc(Br)cc3)c12
MolClass #151346
VRKZAOIENFFCEN-UHFFFAOYSA-N
- COc1ccc(cc1)C(O)CN1C2=NCCCN2c2ccccc12
MolClass #151347
XFNPQHBACPVJQA-UHFFFAOYSA-N
- Fc1ccc(cc1)C(=O)CN1c2ccccc2N2CCN=C21
MolClass #151348
NFOWHCUUMKUIHN-UHFFFAOYSA-N
- Cc1nc(SCC(=O)Nc2sc3CCCc3c2C(N)=O)c2c3CCCc3sc2n1
MolClass #151349
WTGQVSXIOIPRBP-UHFFFAOYSA-N
- Cc1ccc(n2c(N)c(C#N)c3nc4ccccc4nc23)c(C)c1
MolClass #151350
FZTAOYFNARCYNU-UHFFFAOYSA-N
- CCOC(=O)c1c(N)n(c2cc(C)ccc2C)c2nc3ccccc3nc21
MolClass #151351
GVALMCSFTJVRRG-UHFFFAOYSA-N
- CCOc1ccc(cc1)n1c(N)c(C#N)c2nc3ccccc3nc12
MolClass #151352
PYWRCSFSIPRRSJ-UHFFFAOYSA-N
- CCOC(=O)c1c(N)n(Cc2occc2)c2nc3ccccc3nc21
MolClass #151353
QFNUTSJINRSJPE-UHFFFAOYSA-N
- Cc1cc(C)cc(c1)n1c(N)c(C#N)c2nc3ccccc3nc12
MolClass #151354
GURFPKMGNSYEPR-UHFFFAOYSA-N
- COc1cccc(c1)n1c(N)c(C#N)c2nc3ccccc3nc12
MolClass #151355
XKAYNNWYFBDLNY-UHFFFAOYSA-N
- CCOC(=O)c1c(N)n(c2ccc(C)c(Cl)c2)c2nc3ccccc3nc21
MolClass #151356
WLSJEVQDLXPDMN-UHFFFAOYSA-N
- COc1cc(NS(=O)(=O)c2ccc(Nc3scc(n3)c3cccnc3)cc2)nc(OC)n1
MolClass #151357
SGIFXAHPVXJGDO-UHFFFAOYSA-N
- Cc1nc2C=CC=Cn2c1c1csc(Nc2cccc(O)c2)n1
MolClass #151358
NBYZOAUVROLNCA-UHFFFAOYSA-N
- Cc1nc2C=CC=Cn2c1c1csc(Nc2ccc(Cl)cc2)n1
MolClass #151359
DTNYTFXIDSRFJY-UHFFFAOYSA-N
- CCN(CC)c1ccc(Nc2scc(n2)c2n3C=CC=Cc3nc2C)cc1
MolClass #151360
KOFAFVNKDXUFHL-UHFFFAOYSA-N
- COc1cc(NS(=O)(=O)c2ccc(Nc3scc(n3)c3n4C=CC=Cc4nc3C)cc2)nc(OC)n1
MolClass #151361
YWLSRAONIJDEOQ-UHFFFAOYSA-N
- Cc1nc2SC=Cn2c1c1csc(Nc2ccc(N)cc2)n1
MolClass #151362
HMYHCGVNJAZYSV-UHFFFAOYSA-N
- CC(=O)Nc1ccc(Nc2scc(n2)c2n3C=CSc3nc2C)cc1
MolClass #151363
KIPHHSGBZBKVQP-UHFFFAOYSA-N
- Cc1nc2SC=Cn2c1c1csc(Nc2ccc(cc2)S(N)(=O)=O)n1
MolClass #151364
NXBPSZUAJCHKAU-UHFFFAOYSA-N
- COc1ccccc1Nc1scc(n1)c1n2C=CC(C)=Cc2nc1C
MolClass #151365
STNJRVCDHJHREV-UHFFFAOYSA-N
- CN(C)c1ccc(Nc2scc(n2)c2n3C=CC(C)=Cc3nc2C)cc1
MolClass #151366
CJLBQZGTWTUBJP-UHFFFAOYSA-N
- CC(=O)Nc1ccc(Nc2scc(n2)c2n3C=CC(C)=Cc3nc2C)cc1
MolClass #151367
FLDHSBYMGAPQAH-UHFFFAOYSA-N
- CCN(CC)c1ccc(Nc2scc(n2)c2n3C=CC=Nc3nc2C)cc1
MolClass #151368
PKKMYDAKWTWALG-UHFFFAOYSA-N
- Cc1onc(NC(=O)CSc2nnc3C=C(C)c4ccccc4n23)c1
MolClass #151369
OLHXTTRUVAQOLG-UHFFFAOYSA-N
- C=CCN1C(=O)c2c3CCCc3sc2N=C1SCC(=O)Nc1ccc2OCOc2c1
MolClass #151370
VFBXNNVILAWDJZ-UHFFFAOYSA-N
- COC(=O)c1sc(NC(=O)CSC2=Nc3sc(C)c(C)c3C(=O)N2CC=C)c(c1C)C(=O)OC
MolClass #151371
XJXIGLAMSQHIJZ-UHFFFAOYSA-N
- CCOC(=O)c1c(C)c(C)sc1NC(=O)CSc1ncnc2sc(C)c(C)c12
MolClass #151372
DHBNWFRRAXVUSM-UHFFFAOYSA-N
- Cc1nc(SCCn2c(=O)c3ccccc3c2=O)c2c(sc3CCCc32)n1
MolClass #151373
KFUIYOUFVDLYAY-UHFFFAOYSA-N
- Cc1nc(SCC(=O)c2ccc3OCCOc3c2)c2c3CCCc3sc2n1
MolClass #151374
KGQKJECCFUTCLI-UHFFFAOYSA-N
- Cc1ccc2cccc(Oc3nc(C)nc4sc5CCCc5c34)c2n1
MolClass #151375
UPCDHPKIJGRPCC-UHFFFAOYSA-N
- COc1cccc(NS(=O)(=O)c2ccc3NC(=O)C(=O)Nc3c2)c1
MolClass #151376
UWQOREFUKIERKB-UHFFFAOYSA-N
- COc1cc2c(cc1OC)c1c(C)nn(c3ccccc3)c1nc2c1ccccc1O
MolClass #151377
POEUIJCVSFDDFS-UHFFFAOYSA-N
- CC1(C)Cc2nc3sc4c(ncnc4c3cc2CO1)N1CCOCC1
MolClass #151378
DJZVBMUXACYHOL-UHFFFAOYSA-N
- COc1ccc2n(Cc3ccccc3)c3C(=O)N(C)C=Nc3c2c1
MolClass #151379
NCJVOZBAMWXBGH-UHFFFAOYSA-N
- Cc1ccc(O)c(c1)c1cc(nc(n1)c1ccccc1)C(F)(F)C(F)F
MolClass #151380
JLUXSGBUZHLOLL-UHFFFAOYSA-N
- CN1C(=O)N(C)c2nnc(nc2C1=O)c1sccc1
MolClass #151381
HFYNONWCOBSZDE-UHFFFAOYSA-N
- CCSc1nncc(n1)c1ccccc1
MolClass #151382
ZXMIHSRBAJCBPP-UHFFFAOYSA-N
- OC(=O)c1ccc(cc1)c1oc(cc1)C=C1C(=O)NN(C1=O)c1ccc(F)cc1
MolClass #151383
NZOHJUYQDXCWQH-UHFFFAOYSA-N
- Cc1nn(c(=O)c1=Cc1oc(cc1)c1ccc(cc1)C(O)=O)c1ccc(cc1)S(N)(=O)=O
MolClass #151384
AJDZSLMHMCNLQI-UHFFFAOYSA-N
- O=C1C=CC=C2C3CC(CN(C3)c3nc(nc(n3)N3CCOCC3)N3CCOCC3)CN12
MolClass #151385
IPXUFTHQKWLJBX-UHFFFAOYSA-N
- O=C1C=CC=C2C3CC(CN(C3)c3nc(nc(n3)N3CCCC3)N3CCCC3)CN12
MolClass #151386
NZPAMSHQYRPUFB-UHFFFAOYSA-N
- OC1CSC2=NC3c4ccccc4CC4(CCCC4)C=3C(=O)N2C1
MolClass #151387
YTNJEMYCYKTNFQ-UHFFFAOYSA-N
- CC1CCCCN1c1nc(nc2ccccc21)c1ccccc1O
MolClass #151388
CQMCTCYWRXYEGP-UHFFFAOYSA-N
- NC(=O)CSC1=NC2c3ccccc3CC3(CCCCC3)C=2C(=O)N1CC=C
MolClass #151389
JOKGJQNRIVKHQV-UHFFFAOYSA-N
- n1c2ccc(cc2nc1c1cccnc1)c1ccc2nc(nc2c1)c1cccnc1
MolClass #151390
FWBMWVLYPOYFQO-UHFFFAOYSA-N
- CCCc1sc(NC(=O)C(CC)Sc2nnnn2c2ccccc2)nn1
MolClass #151391
PQWOMUXOSVFOGG-UHFFFAOYSA-N
- CC(=O)N1N=C(OC21CCCCC2)c1ccc(F)cc1
MolClass #151392
RERCWPPWODUVTM-UHFFFAOYSA-N
- O=C(CN1CCOCC1)OCCCNC1=NS(=O)(=O)c2ccccc12
MolClass #151393
MRTJBKWMNWKBBH-UHFFFAOYSA-N
- CN1C(=O)N(C)c2cc(ccc12)C=C1C(=O)c2ccccc2C1=O
MolClass #151394
AUWWORVAWZCFAW-UHFFFAOYSA-N
- CCOC(=O)c1sc(C)c2C(=O)N(Cc3ccccc3)C=Nc12
MolClass #151395
SURAANZTKGOQJC-UHFFFAOYSA-N
- COc1ccc(cc1)N=C1CCc2ccccc2N1
MolClass #151396
JSPWKXVREJVMOS-UHFFFAOYSA-N
- CC(=O)Nc1c2ccccc2n2C(C)=Nc3ccc(Cl)cc3c21
MolClass #151397
JCQVROSHNXXVKQ-UHFFFAOYSA-N
- NC(=O)c1sc2nc(cc(c3occc3)c2c1N)c1ccccc1
MolClass #151398
BQRFSYULMDQYOA-UHFFFAOYSA-N
- Nc1c(sc2NC(=O)C(=Cc12)C(O)=O)C(=O)c1ccccc1
MolClass #151399
OJHMDRZMENMQFP-UHFFFAOYSA-N
- CC(C)CC(Nc1ncnc2ccccc12)C(O)=O
MolClass #151400
ZXCCLHAPTDCVKL-UHFFFAOYSA-N
- Brc1ccc2n(CC=C)c(=O)c(=C3SC(=S)N(C4CCS(=O)(=O)C4)C3=O)c2c1
MolClass #151401
XYTWOBASLVXYDC-UHFFFAOYSA-N
- CCOc1cc(cc(OCC)c1OCC)C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)on1
MolClass #151402
BIZCTKNLUYCTSU-UHFFFAOYSA-N
- Cc1sc2NC(=O)N(C(=O)c2c1C)c1cccc(Cl)c1
MolClass #151403
SSEZUUNZWKSWAL-UHFFFAOYSA-N
- Cc1nn(c(=O)c1=Cc1ccc(cc1)N1CCOCC1)c1ccc(cc1)C(O)=O
MolClass #151404
NFFTZBZVZMUSKP-UHFFFAOYSA-N
- CCOc1ccc(cc1)N1C(=O)c2ccccc2c2ccccc2C1=O
MolClass #151405
QFPVPSVXDPDUOR-UHFFFAOYSA-N
- C=CCN1C(=S)SC(=CC2C(=O)N3C=CC=CC3=NC=2N2CCOCC2)C1=O
MolClass #151406
FKRGPBXSPACHGO-UHFFFAOYSA-N
- CN1C(=S)SC(=CC2C(=O)N3C=CC=CC3=NC=2N2CCOCC2)C1=O
MolClass #151407
CNWNFAMMBMPQNW-UHFFFAOYSA-N
- O=C1N(CC2CCCO2)C(=S)SC1=CC1C(=O)N2C=CC=CC2=NC=1N1CCOCC1
MolClass #151408
QVDKACPSONYVOT-UHFFFAOYSA-N
- O=C1N(Cc2occc2)C(=S)SC1=CC1C(=O)N2C=CC=CC2=NC=1NCc1occc1
MolClass #151409
KAHBRZBARCOUOW-UHFFFAOYSA-N
- O=C1N2C=CC=CC2=NC(N2CCOCC2)=C1C=C1SC(=S)N(C2CCCCC2)C1=O
MolClass #151410
LLYVXGLQGDELNK-UHFFFAOYSA-N
- C=CCNC1N=C2C=CC=CN2C(=O)C=1C=C1SC(=S)N(CC2CCCO2)C1=O
MolClass #151411
DWKYRZLNAXBYHW-UHFFFAOYSA-N
- C=CCNC1N=C2C=CC=CN2C(=O)C=1C=C1SC(=S)N(Cc2occc2)C1=O
MolClass #151412
OJWFSRXCOQSXHH-UHFFFAOYSA-N
- O=C1N(CC2CCCO2)C(=S)SC1=CC1C(=O)N2C=CC=CC2=NC=1NCc1occc1
MolClass #151413
KKPXFBIRBBVHIA-UHFFFAOYSA-N
- CC1CN(CC(C)O1)C1N=C2N(C=CC=C2C)C(=O)C=1C=C1SC(=S)N(C)C1=O
MolClass #151414
FGIVIHRGYBTBGM-UHFFFAOYSA-N
- OC(=O)CCN1C(=S)SC(=CC2C(=O)N3C=CC=CC3=NC=2NCc2occc2)C1=O
MolClass #151415
MFJJRJNEMHEZFX-UHFFFAOYSA-N
- CCCc1oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2c1C(=O)OCC
MolClass #151416
QEUUAQXJEFOELM-UHFFFAOYSA-N
- Clc1cccc(NC(=O)NC(Nc2oc3ccccc3n2)=NC(=O)c2ccccc2)c1
MolClass #151417
XORKOIUGMYSATN-UHFFFAOYSA-N
- Nc1nc(SCC=C)nc2sc3CN(CCc3c12)Cc1ccccc1
MolClass #151418
YFYIEMGGEHXYIZ-UHFFFAOYSA-N
- CC1(C)CC(=O)C(C(=O)C1)=C1Nc2cccnc2N1
MolClass #151419
TUKPCBWCSDTRIU-UHFFFAOYSA-N
- Oc1c(CN2CCOCC2)cc(Br)c2cccnc12
MolClass #151420
STXBBDMWKRQJOH-UHFFFAOYSA-N
- Nc1nc(SCC(=O)NCCCN2CCOCC2)nc2sc3CCCc3c12
MolClass #151421
SGAFJPFVEMGBCE-UHFFFAOYSA-N
- COc1ccc(CCNC(=O)CSc2nnc3C=C(C)c4ccccc4n23)cc1OC
MolClass #151422
CHEDIGMARJNVQD-UHFFFAOYSA-N
- C1CN(CCO1)c1nnc(c2sccc2)c2ccccc21
MolClass #151423
MTADHGYQNJQLOM-UHFFFAOYSA-N
- CC(C)c1ccc(cc1)c1csc2N=Cn3c(C)nnc3c21
MolClass #151424
QNCZLVCEYDXWBN-UHFFFAOYSA-N
- COc1cc(cc(OC)c1OC)C1OC(=O)c2c3CCCCc3sc2N=1
MolClass #151425
BINDHVMBZKUMIQ-UHFFFAOYSA-N
- COc1ccc(cc1OC)c1cn2C=Cc3ccccc3c2n1
MolClass #151426
XWWOOMNHQAOMLE-UHFFFAOYSA-N
- CCN1CCN(CC1)c1ccc(Nc2ccnc3c2ccc2nsnc23)cc1
MolClass #151427
ZVTDOWORMLUEFQ-UHFFFAOYSA-N
- CCN(CC)CCN1C(C)=Nc2cc3ccccc3cc2C1=O
MolClass #151428
MLDFFJIQOLAUSB-UHFFFAOYSA-N
- CCOC(=O)c1sc(NC(=O)C(CC)SC2NC(=O)C(C)=NN=2)nc1C
MolClass #151429
ZZOASJIHNLRYES-UHFFFAOYSA-N
- CCCCc1nc2sc3C(=O)NC=Nc3c2c2CCCCc12
MolClass #151430
OECIBPGDHJKIBN-UHFFFAOYSA-N
- CCCCc1nc2sc(C(=O)OCC)c(N)c2c2CC(C)(C)OCc12
MolClass #151431
WGJXIGAMSKLFTR-UHFFFAOYSA-N
- CC(C)N1C(=S)SC(=CC2C(=O)N3C=CC=C(C)C3=NC=2N2CCN(C)CC2)C1=O
MolClass #151432
KXNXKRDNENTLGM-UHFFFAOYSA-N
- CCC(C)N1C(=S)SC(=CC2C(=O)N3C=CC=C(C)C3=NC=2NCCCN2CCOCC2)C1=O
MolClass #151433
CIVSOJIIYMUIKW-UHFFFAOYSA-N
- CCOc1ccc2NC(=O)N(C3CC(C)(C)c1c32)c1ccc(F)cc1
MolClass #151434
WMQCOXKCVPDOLO-UHFFFAOYSA-N
- OCCN1CCN(CC1)C1N=C2C=CC=CN2C(=O)C=1C=C1SC(=S)N(CC2CCCO2)C1=O
MolClass #151435
DKNZUNQWWRARKV-UHFFFAOYSA-N
- C=CCN1C(=S)SC(=CC2C(=O)N3C=CC=CC3=NC=2N2CCCCC2)C1=O
MolClass #151436
VAYPYXBKJOHSLS-UHFFFAOYSA-N
- OCCNC1N=C2C=CC=CN2C(=O)C=1C=C1SC(=S)N(C2CCS(=O)(=O)C2)C1=O
MolClass #151437
SLHPFJNRJNZYMB-UHFFFAOYSA-N
- CN(C)c1nc(nc(n1)N1CC(=O)N(C1=N)c1ccccc1)N(C)C
MolClass #151438
GNZMXKCHEUKJSZ-UHFFFAOYSA-N