Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- O=C1CCCC2=C1C(Nc1ccc3ccccc3c12)c1ccccc1
MolClass #153439
TVPQQTKQCDNICV-UHFFFAOYSA-N
- C1CN(CCN1C1Cc2ccccc2C1)c1ccccn1
MolClass #153440
OHFHDRQCRUHGBW-UHFFFAOYSA-N
- OC(=O)C1CCCN1C(=O)c1cncc(Br)c1
MolClass #153441
UHULSHPYMBDAHB-UHFFFAOYSA-N
- Nc1nc(C=Cc2ccccc2)nc(n1)c1ccccc1O
MolClass #153442
OLJQLOAOEAIODW-UHFFFAOYSA-N
- Cc1ccc(C)c(c1)S(=O)(=O)NCc1ccccn1
MolClass #153443
SAWVFUQRQVUADY-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(CN2CCCCC2c2cccnc2)cc1
MolClass #153444
ITBJQKLUNXZJNO-UHFFFAOYSA-N
- OC(=O)c1ccccc1SCC(=O)c1ccc(Cl)cc1
MolClass #153445
SWPTTWQFPBNDMV-UHFFFAOYSA-N
- Cc1ccc(c(C)c1C)S(=O)(=O)NCc1ccccn1
MolClass #153446
XVBRTHWPAZWOKJ-UHFFFAOYSA-N
- CCOc1cc(C)c(Cl)cc1S(=O)(=O)NCc1ccccn1
MolClass #153447
DUFWIQBSOVLSNP-UHFFFAOYSA-N
- CCCCCC1CCCC1O.CCC(=O)NN=Cc1cccnc1
MolClass #153448
OLTTTYIIWWNYRO-UHFFFAOYSA-N
- COC(=O)c1ccc(cc1)C1Nc2ccc3ncccc3c2C2CCCC(=O)C1=2
MolClass #153449
HPYIJWXDULEUBS-UHFFFAOYSA-N
- COc1ccccc1CNc1cc(ccc1OC)c1ccccc1
MolClass #153450
VZUBPQBVEJJNDV-UHFFFAOYSA-N
- OC(=O)CSc1ncnc2ccccc12
MolClass #153451
UZMKTFWOCNJXGI-UHFFFAOYSA-N
- O=C1CC(N2CCC(CC2)Cc2ccccc2)C(=O)N1c1ccccc1
MolClass #153452
RZSQNNYIVHFDLB-UHFFFAOYSA-N
- CCc1ccc(CN2CCCCC2c2cccnc2)cc1
MolClass #153453
WEBUPABSYITKGV-UHFFFAOYSA-N
- Cc1ccc(OCC(=O)NN=Cc2oc(I)cc2)cc1C
MolClass #153454
HNXYTJKDRJKEBO-UHFFFAOYSA-N
- Ic1ccc(cc1)S(=O)(=O)NCc1ccccn1
MolClass #153455
RFKWRSFQMRAJOT-UHFFFAOYSA-N
- CCOc1cc(C)c(cc1S(=O)(=O)NCc1ccccn1)C(C)C
MolClass #153456
SZWGBRAGXUKXMW-UHFFFAOYSA-N
- Cc1ccc(OCC(=O)NN=Cc2cccnc2)cc1
MolClass #153457
CGENKYGCBPDXSD-UHFFFAOYSA-N
- Clc1ccc(NC(=O)c2cccc(NC(=O)c3sccc3)c2)c(Cl)c1
MolClass #153458
YWXSOHWQTZZVDR-UHFFFAOYSA-N
- Oc1c(Cl)cc(Cl)cc1C=Nc1cccnc1
MolClass #153459
VKCQVAXQHGVMMI-UHFFFAOYSA-N
- Cl.Fc1ccc(cc1)C(=O)C(CN1CCOCC1)c1ccccc1
MolClass #153460
JPAFFXYXYSMAHI-UHFFFAOYSA-N
- COCC(C)NCc1cc(OC)c2OCOc2c1
MolClass #153461
UMVNCRDEPAFGAI-UHFFFAOYSA-N
- Brc1ccc(c(Br)c1)S(=O)(=O)NCc1ccccn1
MolClass #153462
FMPKYWPLEVEXLT-UHFFFAOYSA-N
- [Na+].[O-]C(=O)c1cccnc1C(C)=NNC(=O)Nc1cc(F)cc(F)c1
MolClass #153463
JUNDBKFAZXZKRA-UHFFFAOYSA-M
- Brc1ccc(c2ccccc12)S(=O)(=O)NCc1ccccc1
MolClass #153464
ZOPVLQSXAJYXDP-UHFFFAOYSA-N
- Cc1cc(C)c(cc1C)S(=O)(=O)NCc1ccccn1
MolClass #153465
BTMGAEVQMQCIQC-UHFFFAOYSA-N
- CCOc1cc(c(OCC)cc1C)S(=O)(=O)NCc1ccccn1
MolClass #153466
VGZINLQGMYVFDR-UHFFFAOYSA-N
- Cc1cccc(OCC(=O)NN=Cc2cccnc2)c1
MolClass #153467
LGCABJIVCXBERH-UHFFFAOYSA-N
- Clc1cccc(c1)C(=O)Nc1ccc(NC(=O)c2sccc2)cc1
MolClass #153468
LRKJRSDMVPNCSF-UHFFFAOYSA-N
- Cc1cc(C)cc(OCCn2ccnc2)c1
MolClass #153469
IUODDWZEPQEQBN-UHFFFAOYSA-N
- Cl.OC(C(N1CCCCC1)c1ccccc1)c1ccc(Cl)cc1
MolClass #153470
BDGDGTRNFRKTJH-UHFFFAOYSA-N
- FC(F)(F)c1cccc(C=NNC(=O)CSCc2ccccc2)c1
MolClass #153471
KOJCAWUMEWXKFZ-UHFFFAOYSA-N
- CC(C)C(N1C(=S)SC(=Cc2c(Cl)cccc2Cl)C1=O)C(O)=O
MolClass #153472
RTEFBTCUGVJASV-UHFFFAOYSA-N
- CCOc1ccc(c2ccccc12)S(=O)(=O)NCc1cccnc1
MolClass #153473
IOUPMNLYHXGIFT-UHFFFAOYSA-N
- CN1CCN(CC1)S(=O)(=O)c1ccc(Br)c2ccccc21
MolClass #153474
IUNVXMRUYJERKH-UHFFFAOYSA-N
- Clc1cccc(Cl)c1S(=O)(=O)NCc1ccccn1
MolClass #153475
UPCSMSLLAKBASP-UHFFFAOYSA-N
- CCN(CC)c1ccc(c(O)c1)C(=O)c1ccccc1C(O)=O
MolClass #153476
FQNKTJPBXAZUGC-UHFFFAOYSA-N
- CC(C)c1ccc(cc1)C1Nc2ccc3ccccc3c2C2CCCC(=O)C1=2
MolClass #153477
SZCDTLIWDDSRDB-UHFFFAOYSA-N
- O=C(Nc1cccc(c1)C(=O)Nc1ccccc1)c1sccc1
MolClass #153478
NUYJAKBHPGGCBE-UHFFFAOYSA-N
- CN(C)c1ccc(cc1)C=C1SC(NC1=O)=NC(=O)c1ccccc1
MolClass #153479
IEMNPRTYGSOZQI-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1)C1CNC(CC)(O1)c1ccccc1
MolClass #153480
CPJYYDBCWATBAP-UHFFFAOYSA-N
- COc1ccc(cc1)S(=O)(=O)n1cnc2ccccc12
MolClass #153481
WJXYMFONHWBHTG-UHFFFAOYSA-N
- Fc1cccc(F)c1CSc1nnnn1c1ccccc1
MolClass #153482
KKTCVBLLXRYCTD-UHFFFAOYSA-N
- CCOc1ccc(c2ccccc12)S(=O)(=O)Nc1cccnc1
MolClass #153483
UBEYEHBUXIZPKU-UHFFFAOYSA-N
- Clc1cc(Cl)c(cc1Cl)S(=O)(=O)NCc1ccccn1
MolClass #153484
YQIVZWAWRPHLDI-UHFFFAOYSA-N
- CC(C)(C)c1ccc(cc1)S(=O)(=O)NCc1ccccn1
MolClass #153485
FSBFQFMQMMIEOQ-UHFFFAOYSA-N
- CCc1ccccc1OCC(=O)NN=Cc1ccc(Br)cc1
MolClass #153486
SEDRGIGXLZAOJG-UHFFFAOYSA-N
- Clc1ccccc1NC(=O)c1cccc(NC(=O)c2sccc2)c1
MolClass #153487
CGXSTKMYQIZALN-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(OCc2ccccc2)c(C=O)c1
MolClass #153488
XSMKSIYWHANRKS-UHFFFAOYSA-N
- CCCC1C(NC(CC1=NO)c1ccccc1)c1ccccc1
MolClass #153489
UWBQKEUMMHOFLM-UHFFFAOYSA-N
- COc1ccc(C=CC(=O)C=C(c2ccccc2)C(F)(F)F)cc1
MolClass #153490
BVFLTHZMFKDRPZ-UHFFFAOYSA-N
- CC(C)c1ccc(cc1)C=C1C(=O)NN(c2ccccc2)C1=O
MolClass #153491
SPVMHSLIEHEIJS-UHFFFAOYSA-N
- Brc1ccc(c(Br)c1)S(=O)(=O)N1CCN(CC1)c1ccccc1
MolClass #153492
FJPAOJIRTRABCA-UHFFFAOYSA-N
- CC1CC(N(C(=O)c2ccccc2)c2ccccc2F)c2ccccc2N1C(C)=O
MolClass #153493
LBUKPZAZCTXFCQ-UHFFFAOYSA-N
- Clc1ccc(c(Cl)c1Cl)S(=O)(=O)NCc1ccccn1
MolClass #153494
JAZDOUQMZGHDDW-UHFFFAOYSA-N
- Cc1cc(Br)c(cc1C)S(=O)(=O)NCc1ccccn1
MolClass #153495
OEMJLRKBDZMUTG-UHFFFAOYSA-N
- COc1ccc(cc1)C1Nc2ccc3ccccc3c2C2CCCC(=O)C1=2
MolClass #153496
CDCJJQOEOALPPM-UHFFFAOYSA-N
- O=C1NC(=O)C=C(N1)Nc1cccc2ccccc12
MolClass #153497
MBZFANWCRWUDIY-UHFFFAOYSA-N
- Cc1ccc(NC(=O)COc2cc(O)c3C(=O)c4ccccc4Oc3c2)cc1
MolClass #153498
CAHPYVMYUREXIV-UHFFFAOYSA-N
- CC(C)c1ccc(cc1)C=C(C)C=NNC(=O)c1ccncc1
MolClass #153499
BGXICZQLJUQGEJ-UHFFFAOYSA-N
- Clc1c(sc2ccccc12)C(=O)NC(=S)N1CCOCC1
MolClass #153500
SJSHLZDMTYNXRQ-UHFFFAOYSA-N
- COc1ccc(CNC(C)C)c2ccccc12
MolClass #153501
LHCUVNNACFVGMN-UHFFFAOYSA-N
- Cc1ccccc1OCC(=O)NNC(=O)C(C)(C)C
MolClass #153502
RQTQXNSKNBBVFA-UHFFFAOYSA-N
- OC1=C(CC(=O)NC2CCCCCCC2)C(=O)Nc2ccccc12
MolClass #153503
ITTFBDUAOQQVDG-UHFFFAOYSA-N
- Cc1cc(c(Cl)cc1Cl)S(=O)(=O)NCc1ccccn1
MolClass #153504
GJZHWSSHQWHWHG-UHFFFAOYSA-N
- COc1c(C)cc(c(C)c1C)S(=O)(=O)NCc1ccccn1
MolClass #153505
RFAJYOLQCWFKFN-UHFFFAOYSA-N
- O=C(COc1ccccc1C#N)NN=Cc1ccccc1
MolClass #153506
GSDXBADOBHXOSW-UHFFFAOYSA-N
- Clc1ccc(NC2NC(=O)NC(=O)C=2)cc1Cl
MolClass #153507
LIRVMDIXHXAYMS-UHFFFAOYSA-N
- CC1CCCC(C1)N1CCCC(C1)C(N)=O
MolClass #153508
CYDMFCHFZIFROE-UHFFFAOYSA-N
- OC1c2ccccc2NC(=O)C=1C(=O)NCC1CCCO1
MolClass #153509
FDEMXJQNTOXLPK-UHFFFAOYSA-N
- CC1=CC(=O)Oc2c(CN3CCOCC3)c(O)ccc12
MolClass #153510
FTVHWJZIFKOGPZ-UHFFFAOYSA-N
- CCN(CC)c1ccc(CN2CC3CC(C2)C2=CC=CC(=O)N2C3)cc1
MolClass #153511
ZNTCWSXJLCXLJA-UHFFFAOYSA-N
- CCN1C(=S)SC(=Cc2cc(OC)c(O)c(OC)c2)C1=O
MolClass #153512
AZHIBQZSRSZPIQ-UHFFFAOYSA-N
- Cc1ccc(C)c(c1)C=C1SC(=N)NC1=O
MolClass #153513
BOCZLMBEMRIVSW-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1)C=NNC(=O)COc1c(C)cccc1C
MolClass #153514
PCSOOCYWRIGYKC-UHFFFAOYSA-N
- COc1cc(ccc1OC(=O)c1sccc1)C=NNC(=O)c1ccccn1
MolClass #153515
IDXQUXQEMWGDHF-UHFFFAOYSA-N
- CC(C=Cc1ccccc1)=NNC(=O)c1cccnc1
MolClass #153516
LGLGJDICTDPMRW-UHFFFAOYSA-N
- O=C(N(C1CS(=O)(=O)C=C1)c1ccccc1)c1ccccc1
MolClass #153517
WPEAPXCOOVMMSS-UHFFFAOYSA-N
- O=C1NC(=S)SC1=Cc1ccc(cc1)N1CCOCC1
MolClass #153518
GSOZCFRSMTYPLM-UHFFFAOYSA-N
- CC1CC(O)(N(N=1)C(=O)Nc1ccccc1)c1ccccc1
MolClass #153519
PDPXDNKUGXMBIG-UHFFFAOYSA-N
- CC(=NNC(=O)c1occc1)c1ccc(O)cc1
MolClass #153520
GPCLETNGWXHPMQ-UHFFFAOYSA-N
- [O-][N+](=O)c1ccccc1C1N2CC3(C)CN1CC(C)(C2)C3
MolClass #153521
SYIAZIMGILLPCD-UHFFFAOYSA-N
- [O-][N+](=O)c1oc(cc1)C=c1cc(oc1=O)c1ccc(Br)cc1
MolClass #153522
YZCCUHCSZYANIO-UHFFFAOYSA-N
- Cl.CCCc1c(C)nc2c(Cl)cccc2c1SC(N)=N
MolClass #153523
VQZQCIYJQFBNBN-UHFFFAOYSA-N
- OC(=O)c1ccccc1SC1CC(=O)N(C1=O)c1ccccc1C(F)(F)F
MolClass #153524
ZZRMMAFSBJHWHS-UHFFFAOYSA-N
- CC1(C)C(C=C(Cl)Cl)C1C(=O)NC1CCS(=O)(=O)C1
MolClass #153525
ISFABLIRQRFFGX-UHFFFAOYSA-N
- CC(=O)NC(=Cc1ccc2OCOc2c1)C(O)=O
MolClass #153526
QTNHDDAPMUJZSZ-UHFFFAOYSA-N
- CN1C(=O)C=c2c3ccccc3c(=O)c3c(ccc1c23)N1CCCCC1
MolClass #153527
ZMXVWFFEPNMQNW-UHFFFAOYSA-N
- COc1cc(F)ccc1S(=O)(=O)n1cnc(C)c1
MolClass #153528
UWKCKLUMQQLRDN-UHFFFAOYSA-N
- CCN1C(=S)SC(=CC2=COc3ccccc3C2=O)C1=O
MolClass #153529
VAUGFLQWBHLWAJ-UHFFFAOYSA-N
- Clc1ccc(NC(=O)ON=C(c2ccccc2)c2ccccn2)cc1
MolClass #153530
NSYYPXJWGBACLR-UHFFFAOYSA-N
- Clc1ccc(cc1)N1CCN(CC1)Cc1csc(n1)c1ccccc1
MolClass #153531
UOBUUUJLOVUUKP-UHFFFAOYSA-N
- CC(=C)Cn1c(S)nnc1c1occc1
MolClass #153532
MGNMLBJVSAEQKS-UHFFFAOYSA-N
- COC(=O)c1c(N)sc2CCCCCc21
MolClass #153533
BDPLKEMLVDUYRR-UHFFFAOYSA-N
- Clc1cccc(C=NN2CCN(CC2)Cc2ccccc2)c1Cl
MolClass #153534
PAQIRZCACKYGCA-UHFFFAOYSA-N
- Cc1ccc(cc1)N(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccccc1
MolClass #153535
FLNMCYWWHVDYIM-UHFFFAOYSA-N
- COc1ccc(CNC2CCCCC2C)c2ccccc12
MolClass #153536
GMTJIBVWBOAREF-UHFFFAOYSA-N
- CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c1oc(nn1)c1ccncc1
MolClass #153537
URQJDYDSJDZQGK-UHFFFAOYSA-N
- COc1cc(ccc1O)C=c1cc(oc1=O)c1ccc(Br)cc1
MolClass #153538
WHBSRESIJRYTLB-UHFFFAOYSA-N