Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- CC1=CC(=O)Nc2n(nc(C)c12)c1ccccc1
MolClass #151439
UDMZYYIDYQVBJX-UHFFFAOYSA-N
- FC(F)(F)c1cccc(NC(=O)CC2=Nc3ccccc3NC2=O)c1
MolClass #151440
ZIIFYERXNHGVPC-UHFFFAOYSA-N
- CC(C)N1C(=S)SC(=CC2C(=O)N3C=CC=CC3=NC=2NCCCN2CCOCC2)C1=O
MolClass #151441
VQWIMDRYPWAXPI-UHFFFAOYSA-N
- O=C1OC(=Nc2sc3CCCCc3c12)c1occc1
MolClass #151442
KMQQFEKETJAEDE-UHFFFAOYSA-N
- Cc1nc2ccc(Br)cc2c(O)c1CN1CC2(C)CC1CC(C)(C)C2
MolClass #151443
UYIXMJFJLXYPIV-UHFFFAOYSA-N
- O=C1OC(=Nc2sc3CCCCc3c12)c1sccc1
MolClass #151444
NLIOCPWLMFTKMV-UHFFFAOYSA-N
- Oc1ccc(cc1)N(Cc1occc1)C1=NS(=O)(=O)c2ccccc12
MolClass #151445
FGQSRMQPOCFNPD-UHFFFAOYSA-N
- NCCCOCC1CCCN2CCCCC12
MolClass #151446
IBGXCLWTIRDXIN-UHFFFAOYSA-N
- Cc1oc(C)c2c(C)nnc(C)c12
MolClass #151447
FHWIRZSZGLSNGY-UHFFFAOYSA-N
- C=CCSc1nnc2N=C(c3ccccc3)C(=Nn12)c1ccccc1
MolClass #151448
USHKUNAWCVBQKE-UHFFFAOYSA-N
- COc1ccc2n3CCN(Cc4ccccc4)C(=NC)c3cc2c1
MolClass #151449
OUERQWUIBCAUMO-UHFFFAOYSA-N
- Oc1ccc2C(=O)C(c3ccc(Cl)cc3)=C(Oc2c1CN1CCCC1)C(F)(F)F
MolClass #151450
BJRIMGQBYRRCGW-UHFFFAOYSA-N
- COc1ccc(OC2=Nc3ccccc3n3c(C)nnc32)cc1
MolClass #151451
BZMCOLZUTBNCGB-UHFFFAOYSA-N
- Fc1ccc(cc1)C(=O)Nc1ncnc2sc3CCCCCc3c12
MolClass #151452
CBZBMUDELIVGRR-UHFFFAOYSA-N
- CC1CCc2c(C1)sc1ncnc(SCc3c(C)onc3C)c21
MolClass #151453
PYLAXHMXXXYXEA-UHFFFAOYSA-N
- Cc1ccc(cc1)c1csc2N=C3N(N=C(N4CCN(CCO)CC4)c4ccccc43)C(=O)c21
MolClass #151454
XGWHTXHWJGRXHS-UHFFFAOYSA-N
- CCOC(=O)c1c(NC2=NS(=O)(=O)c3ccccc23)scc1c1sccc1
MolClass #151455
LFNCIWNAPAUJKT-UHFFFAOYSA-N
- Clc1ccc(cc1)C(=O)N1CCCCC(Sc2nnc3C=CC=Cn23)C1=O
MolClass #151456
FIWLKCWPZHAWPA-UHFFFAOYSA-N
- O=C(Nc1sccn1)C(=O)c1n2C=CC=Cc2cc1c1ccccc1
MolClass #151457
HXGLFHFVSBXKMU-UHFFFAOYSA-N
- CC(C)(C)C1CCc2c(C1)sc1N=C(OC(=O)c21)c1sccc1
MolClass #151458
LPWBFEIYYOHZON-UHFFFAOYSA-N
- Cc1cccc(NC(=O)NC(Oc2ccccc2)(C(F)(F)F)C(F)(F)F)n1
MolClass #151459
NYFKUKKUALLZTE-UHFFFAOYSA-N
- Cc1ccnc(c1)N(C(=O)Nc1ccccc1)C1SC(C)(C)CN=1
MolClass #151460
ZSAQGMLWYQDSOD-UHFFFAOYSA-N
- CCOC(=O)C(NC(=O)Nc1cc(C)on1)(c1ccc(F)cc1)C(F)(F)F
MolClass #151461
PWLOMPPUQWUPQA-UHFFFAOYSA-N
- CCOC(=O)c1c(N)n(CCN2CCOCC2)c2nc3ccccc3nc21
MolClass #151462
JWNKTKKBPANCLR-UHFFFAOYSA-N
- CC1OC(=O)c2c(scc2c2sccc2)N=1
MolClass #151463
DGPHFMOEGCZWOK-UHFFFAOYSA-N
- CC(C)CC1OC(=O)c2c3CCCCCc3sc2N=1
MolClass #151464
HBEYHRWFORHFAV-UHFFFAOYSA-N
- CC1=CC(=O)NC(SCc2nc(O)c3ccccc3n2)=N1
MolClass #151465
GPFBJCNZGQWZFA-UHFFFAOYSA-N
- Cc1ccc2nc(Nc3ncc4C(=O)CC(C)(C)Cc4n3)nc(C)c2c1
MolClass #151466
IIBLTCQPIQYFIA-UHFFFAOYSA-N
- COc1ccc2N(C(=O)Nc3ccc(C)cc3)C(C)(C)C=C(C)c2c1
MolClass #151467
SALYKNZJMPNERR-UHFFFAOYSA-N
- CN1N(c2ccccc2)C(=O)C(N2C(=O)c3ccccc3N=C2Cn2c(=O)c3ccccc3c2=O)=C1C
MolClass #151468
XXAIBOBHRXTSJB-UHFFFAOYSA-N
- COc1ccc(OC)c(NC(=O)N2c3ccccc3Sc3ccccc23)c1
MolClass #151469
QVMLVZQWHUAVPD-UHFFFAOYSA-N
- CN(C)C(=O)CSc1nnc2C=C(C)c3ccccc3n12
MolClass #151470
IQZYJBCLVXRNQJ-UHFFFAOYSA-N
- CN(C)c1ccc(cc1)N1C(N)=NC(N)=NC21CCCC2
MolClass #151471
DTEBOGGAHWBRRH-UHFFFAOYSA-N
- CCn1c(C)c2C=Nc3nn(c4ccccc4)c(=O)c3=Cc2c1C
MolClass #151472
RJTBUJSQLDGDOH-UHFFFAOYSA-N
- Clc1cc2CN(COc2c2ncccc12)C1CCS(=O)(=O)C1
MolClass #151473
UHBQXIAUEZHAQY-UHFFFAOYSA-N
- COc1cccc(c1)N1C2CS(=O)(=O)CC2N(C1=O)c1cccc(Cl)c1
MolClass #151474
DITDSSPDVBJNDR-UHFFFAOYSA-N
- CCC1=C(C)NC(Nc2nc(C)c3cc(C)c(C)cc3n2)=NC1=O
MolClass #151475
WMCDHPRFLBBZRX-UHFFFAOYSA-N
- CC1=CC(Nc2ccccc2C(O)=O)=NC2=Nc3ccccc3C(=O)N12
MolClass #151476
AEUYWXCVWXOJFV-UHFFFAOYSA-N
- Oc1ccc(Cl)cc1C1CC(=NN1)c1ccccc1
MolClass #151477
FHFUPWMGUCNDKN-UHFFFAOYSA-N
- Brc1ccc(cc1)c1nnc2C=CC(OCCN3CCOCC3)=Nn21
MolClass #151478
ZGPZNBOQXWKHKZ-UHFFFAOYSA-N
- O=C(CSc1nnc2C=Cc3ccccc3n12)Nc1ccc2OCCOc2c1
MolClass #151479
NCENDXRUIXJBFA-UHFFFAOYSA-N
- Clc1ccccc1C(=O)OCCN1CCN(CC1)C1=NS(=O)(=O)c2ccccc12
MolClass #151480
XEKARSRMCOLCRW-UHFFFAOYSA-N
- CC1=CSC2=NC(=O)C(=Cc3cc(C)n(c3C)c3cccc(Cl)c3)C(=N)N12
MolClass #151481
XCKHETCOJDREOQ-UHFFFAOYSA-N
- O=C(CCN1C(=O)c2ccccc2S1(=O)=O)NCc1occc1
MolClass #151482
HCUROIFXIUBKPC-UHFFFAOYSA-N
- O=C(CN1CCOCC1)N1CCn2c3ccc(cc3c3CCCC1c23)C1CCCCC1
MolClass #151483
LNNJSXSQCMULFC-UHFFFAOYSA-N
- Cc1ccc2n3CCN(CC(O)CN4CCCCC4)C4CCCc(c2c1)c43
MolClass #151484
CEJOHNZZTXVAFM-UHFFFAOYSA-N
- C1CN(CCO1)c1nc2ccccc2c(n1)N1CCOCC1
MolClass #151485
WHNJDAQFFZAULV-UHFFFAOYSA-N
- FC(F)(F)c1nc2ccccc2nc1N1CCOCC1
MolClass #151486
CVLXLLSRTYGQGM-UHFFFAOYSA-N
- O=C(CCC1CCCCC1)Nc1ccc(cc1)S(=O)(=O)Nc1cnc2ccccc2n1
MolClass #151487
DKRLEBCCJUYVOY-UHFFFAOYSA-N
- COc1ccc(cc1)C1C=C(n2nc(c(Cl)c2N=1)C(=O)N(C)Cc1cn(C)nc1C)C(F)(F)F
MolClass #151488
LMQVACPEALDOMF-UHFFFAOYSA-N
- COc1ccc(cc1OC)c1csc2N=C(C)OC(=O)c21
MolClass #151489
BZBNGFGVRMXZLT-UHFFFAOYSA-N
- COCCN(CC(O)Cn1c2ccccc2c2ccccc12)S(=O)(=O)c1ccc(F)cc1
MolClass #151490
ZEGJUEQXYPIKDM-UHFFFAOYSA-N
- Brc1ccccc1c1nn2C(=O)C(Sc2n1)=c1c(=O)n(CC=C)c2ccccc21
MolClass #151491
YAXHLBRPVOFDQL-UHFFFAOYSA-N
- COc1ccc(cc1OC)c1noc(n1)c1ccc(Cl)cc1
MolClass #151492
ADFWAOZRJUYQNB-UHFFFAOYSA-N
- CC(=O)Nc1cccc(Oc2nc(C)nc3sc4CCCc4c23)c1
MolClass #151493
PGCVMNORJBZXKH-UHFFFAOYSA-N
- CCc1ccc(NC(=O)CN2C(=O)SC(=Cc3ccc4N(C)C(=O)N(C)c4c3)C2=O)cc1
MolClass #151494
GMYCOXUBAWTJHB-UHFFFAOYSA-N
- Cn1c2ccc(Br)cc2c2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)nc12
MolClass #151495
QWMNBFSPVMFCPO-UHFFFAOYSA-N
- Cc1cc(NC2=NS(=O)(=O)c3ccccc23)ccc1Br
MolClass #151496
HJUJLJRUXVPJCN-UHFFFAOYSA-N
- CC1(C)Cc2c(sc3N=Cn4nc(nc4c23)c2ccccn2)C(C)(C)N1
MolClass #151497
YPEMCNWUQOHBQJ-UHFFFAOYSA-N
- C1CN(CCO1)Cc1n2C=Cc3ccccc3c2nc1c1ccccc1
MolClass #151498
BCRUAFXSGYZNBE-UHFFFAOYSA-N
- Cc1sc2ncnc(Nc3ccc(Br)cc3)c2c1C
MolClass #151499
MPJGSGLZGFOCGV-UHFFFAOYSA-N
- Fc1ccc(cc1)C(=O)OC1c2ccccc2S(=O)(=O)N(CC=C)C=1C(=O)c1ccccc1
MolClass #151500
FIBUVTGBPASOGU-UHFFFAOYSA-N
- CC(C)(C)C(=O)NC1c2ccccc2S(=O)(=O)N(Cc2ccccc2)C=1C(=O)c1ccccc1
MolClass #151501
JBUFFUHUTDGXBH-UHFFFAOYSA-N
- Cc1cc(Cl)cc2C3C=CCC3C(Nc12)c1cccnc1
MolClass #151502
KHNWOFQSFYTZKW-UHFFFAOYSA-N
- O=S(=O)(N1CCN(CC1)c1nnc(c2ccccc2)c2ccccc21)c1ccccc1
MolClass #151503
WXICTVPGBGMLIC-UHFFFAOYSA-N
- COc1ccc(cc1)c1nnc(OCC2CCCO2)c2ccccc21
MolClass #151504
NIIPWRJUFLSCDN-UHFFFAOYSA-N
- OC(=O)c1cc2N=C3CCCC3=C(n2n1)C(F)(F)F
MolClass #151505
RVVIKJAZPQYDOS-UHFFFAOYSA-N
- Cn1cc(NC(=O)c2cnn3C(=CC(=Nc32)c2ccc(C)cc2)C(F)F)c(C)n1
MolClass #151506
FLXYNSYXBNADFX-UHFFFAOYSA-N
- CCn1c(=O)c2ccc(cc2c1=O)C1OC(=O)c2cc(Br)ccc2N=1
MolClass #151507
OJDFNWHPYWPOPI-UHFFFAOYSA-N
- CC(=O)Nc1ccc(Nc2nc(C)nc3c2oc2ccccc23)cc1
MolClass #151508
ZEYZBSFUGHQPJB-UHFFFAOYSA-N
- Cc1cn2N=C(C)c3c(C)n(C4CCCCC4)c(C)c3c2c1
MolClass #151509
GPUHMFCFZUBBBE-UHFFFAOYSA-N
- Cc1sc(nc1c1ccccc1)n1c(C)c2c(C)nnc(C)c2c1C
MolClass #151510
ZBXVJMUGZKJRSB-UHFFFAOYSA-N
- CC(C)OC(=O)C1C2C3CCCCC3(NC1=O)Oc1ccccc21
MolClass #151511
IZJCEGYHHFFADP-UHFFFAOYSA-N
- CN1C=Nc2c(sc3nc(N4CCOCC4)c4COC(C)(C)Cc4c32)C1=O
MolClass #151512
IGHMJEOIXSUUBF-UHFFFAOYSA-N
- CCCSc1nnc2c3ccccc3n(CC=C)c2n1
MolClass #151513
XWYNXXPSVBLPQR-UHFFFAOYSA-N
- Cc1ccc(cc1S(=O)(=O)NC(C)(C)CO)c1nnc2n1N=C(C)c1ccccc12
MolClass #151514
OYVMCOQLXNANNB-UHFFFAOYSA-N
- CCN(CC)CCN1C(=N)N(CC(O)COc2ccccc2OC)c2ccccc12
MolClass #151515
QBTLXKVNYXGYLM-UHFFFAOYSA-N
- Nc1c(sc2nc3C4CCN(CC4)c3cc12)C(=O)Nc1ccccc1
MolClass #151516
OXRNJPNHKIEZRS-UHFFFAOYSA-N
- CSc1nc(N)nc2sc(c(N)c12)C(=O)c1ccc(C)cc1
MolClass #151517
LVAKVBZBCZUHND-UHFFFAOYSA-N
- CC1(C)Cc2c(CO1)c(nc1sc3c(ncnc3c21)N1CCCCC1)N1CCCC1
MolClass #151518
CWCLJZZTRHIGNT-UHFFFAOYSA-N
- CCCCNc1ncnc2c1sc1nc(C(C)C)c3COC(C)(C)Cc3c12
MolClass #151519
CEJHZLNGBMXYBE-UHFFFAOYSA-N
- Cc1cc(C)c2c(N)c(sc2n1)C(=O)NC12CC3CC(CC(C3)C1)C2
MolClass #151520
LSUPMXWJRCNNKL-UHFFFAOYSA-N
- CN(C)c1nc2nonc2nc1N(C)C
MolClass #151521
DDKNPKMKNTZKBO-UHFFFAOYSA-N
- Nc1nc(N)c2sc(NCC=C)nc2n1
MolClass #151522
UAWBSLCEGZPEKJ-UHFFFAOYSA-N
- COc1ccc(cc1)C1CC(N(N=1)c1ccccc1)c1ccc(OC)c(OC)c1C(O)=O
MolClass #151523
FRBBKGMGQUJOMR-UHFFFAOYSA-N
- CCOC(=O)c1ccc2n3cc(nc3Sc2c1)c1ccccc1
MolClass #151524
MOBBXZWGNYONPU-UHFFFAOYSA-N
- Cc1cc(C)n(n1)c1nc(Nc2ccccc2)nc(n1)n1nc(C)cc1C
MolClass #151525
KYXFQXDIMOJHEX-UHFFFAOYSA-N
- Cc1cccc(Nc2nc3nonc3nc2N2CCCCCC2)c1C
MolClass #151526
YRZRELSRKDRELI-UHFFFAOYSA-N
- COc1cc(cc(OC)c1OC)C=C1Sc2nc3ccccc3n2C1=O
MolClass #151527
JYBMXHGYNPPNCP-UHFFFAOYSA-N
- FC(F)(F)c1nnc2C=CC(=Nn21)N1CCOCC1
MolClass #151528
KQCWRNBMVRJYRU-UHFFFAOYSA-N
- C1CCC(CC1)Nc1nc2nonc2nc1NC1CCCCC1
MolClass #151529
HAAIAOJOWJOCAA-UHFFFAOYSA-N
- COc1ccc(OC)c(Nc2nc3nonc3nc2N2CCOCC2)c1
MolClass #151530
FPNBAVIWUBVQHF-UHFFFAOYSA-N
- C1CN(CCO1)c1nc2nonc2nc1N1CCOCC1
MolClass #151531
ZXDUQBKBGGOCRZ-UHFFFAOYSA-N
- CCOC(=O)CNCc1n(C)c2cc(Br)c(OC)cc2c1C(=O)OCC
MolClass #151532
ZJCZTNAOMNREAD-UHFFFAOYSA-N
- CC1OC(=O)c2sc3nc(C)cc(C)c3c2N=1
MolClass #151533
ITXCIMMWLIRURE-UHFFFAOYSA-N
- Cc1cc2nc3SC(=Cc4occc4)C(=O)n3c2cc1C
MolClass #151534
MFUZKKMNTHKATB-UHFFFAOYSA-N
- CN1C(=O)N(C)c2ncc(NCCO)nc2C1=O
MolClass #151535
VZTKOMDHUMKXIF-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(C=Cc2nc(O)nc(O)c2[N+]([O-])=O)ccc1N1CCOCC1
MolClass #151536
QHVDUGBFCIPIPG-UHFFFAOYSA-N
- [O-][N+](=O)c1ccccc1NC(=O)CSC1=Nc2sc3CCCc3c2C(=O)N1c1ccccc1
MolClass #151537
QEYHRQQMGYCWMY-UHFFFAOYSA-N
- CC(C)(C)NCC(O)COc1c(Br)ccc2c1sc1N=C3CCCCCN3C(=O)c12
MolClass #151538
ZAARFZYOQXXPIJ-UHFFFAOYSA-N