Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- COC(=O)C1C(c2ccccc2Br)C2C(=O)CC(CC=2NC=1C)c1ccc(OC)cc1
MolClass #152539
UUQIBFQUDWRNPT-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(N2CCN(CC2)C(=O)c2ccc(Br)cc2)c(Cl)c1
MolClass #152540
JHRYUADSTCVOTA-UHFFFAOYSA-N
- CCCCCc1ccc(cc1)C1CCC(=O)NN=1
MolClass #152541
IYFBULXWPSREDE-UHFFFAOYSA-N
- CCOc1ccccc1N1CCN(CC1)C(=O)c1ccc(Cl)cc1Cl
MolClass #152542
SVYYXNAKOOFVPS-UHFFFAOYSA-N
- CC1C=Cn2cc(nc2C=1)c1ccccc1Cl
MolClass #152543
RJYQSEBSQUKDIV-UHFFFAOYSA-N
- CCN(CC)c1ccc(NC(=O)c2ccoc2C)cc1
MolClass #152544
RAMAIQJJMBWDKE-UHFFFAOYSA-N
- COc1ccc(CCNC2CC(=O)N(C2=O)c2ccccc2F)cc1
MolClass #152545
RGTKTWDCKXQIJH-UHFFFAOYSA-N
- OC(=O)CN1C(=S)SC(=Cc2oc(Br)cc2)C1=O
MolClass #152546
UXYSDEJVYGRBHB-UHFFFAOYSA-N
- OC(C(=O)NNc1cccc(Cl)c1)(c1ccccc1)c1ccccc1
MolClass #152547
ZGBPKCTWGSLJIS-UHFFFAOYSA-N
- COc1cc2N=C(OC(=O)c2cc1OC)c1ccc(Br)cc1
MolClass #152548
CQOVFVPOPHUBGL-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1)N1CCN(CC1)C1CC(=O)N(C1=O)c1cccc(OCC)c1
MolClass #152549
JDIFBWIOEDFCGI-UHFFFAOYSA-N
- O=C(N1CCN(CC1)c1ccccc1)c1sc2CCCCc2c1
MolClass #152550
QIHTUOSQGZOUIR-UHFFFAOYSA-N
- COC(=O)C1C(c2ccccc2Cl)C2C(=O)CC(CC=2NC=1C)c1ccc(OC)cc1
MolClass #152551
ANRVKJNHUVIXFI-UHFFFAOYSA-N
- CCOC(=O)c1c(C)c(sc1NC(=O)c1ccc(C)cc1)C(=O)N1CCOCC1
MolClass #152552
GCLZGVXDWHVEHB-UHFFFAOYSA-N
- OC(C(=O)Nc1ccc2OCOc2c1)(c1ccccc1)c1ccccc1
MolClass #152553
TZRXJFMLQORAEP-UHFFFAOYSA-N
- COC(=O)c1ccc2c(=O)c3ccccc3c3onc1c32
MolClass #152554
VTZHHJWRJNBRND-UHFFFAOYSA-N
- CC(C)n1c2ccccc2nc1C(O)(c1ccccc1)c1ccccc1
MolClass #152555
OQTPVZRVAHFGLH-UHFFFAOYSA-N
- CCOC(=O)c1c(C)c(sc1NC(=O)c1ccc(F)cc1)C(=O)N1CCCCC1
MolClass #152556
STASMDFLWRZDON-UHFFFAOYSA-N
- CC1(C)CC(CCO1)N1C(=O)C2=C(N=C1NCCO)c1ccccc1CC12CCCCC1
MolClass #152557
SPFFTBGTRCMBQM-UHFFFAOYSA-N
- Cc1ccc(Cl)cc1NC(=O)CCn1c(=O)c2ccccc2c1=O
MolClass #152558
NASTUFSEMNRGHT-UHFFFAOYSA-N
- CCOC(=O)C1C(c2ccccc2OC(C)C)C2C(=O)CC(CC=2NC=1C)c1ccc(OC)cc1
MolClass #152559
FGRPUMPYWFJMLK-UHFFFAOYSA-N
- Brc1ccccc1C=C1SC(=S)NC1=O
MolClass #152560
HCQIPSCNDYWABJ-UHFFFAOYSA-N
- CC(C)CC(C)=NNC(=O)C(O)(c1ccccc1)c1ccccc1
MolClass #152561
GQYCYOINLHTDLM-UHFFFAOYSA-N
- O=C(NC1CCC(CC1)CC1CCC(CC1)NC(=O)c1sccc1)c1sccc1
MolClass #152562
KXANFNUAPLRRDU-UHFFFAOYSA-N
- COc1ccc(Br)cc1C=C1SC(=O)N(C1=O)c1ccccc1
MolClass #152563
ZYKBKQUXVVUIOB-UHFFFAOYSA-N
- [O-][N+](=O)c1ccccc1C=NNC(=O)COc1ccc(C)c(C)c1
MolClass #152564
MVMUMVASULDKAN-UHFFFAOYSA-N
- Cc1cc(C)nc(n1)n1c(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2c1=O
MolClass #152565
LMYPBOJTCGSDMO-UHFFFAOYSA-N
- COC(=O)C1C(c2cccc(OC)c2OC)C2C(=O)CC(CC=2NC=1C)c1ccc(Cl)cc1
MolClass #152566
RWZWCAXNYJWJAX-UHFFFAOYSA-N
- CC1NC2CC(C)(C)CC(=O)C=2C(c2cccc(O)c2)C=1C(=O)OCCc1ccccc1
MolClass #152567
VXQSLJROCVZFJI-UHFFFAOYSA-N
- CCn1c(=O)c(=C2SC(=O)NC2=O)c2ccccc12
MolClass #152568
LGECJVQZJUOWQG-UHFFFAOYSA-N
- COCCOC(=O)C1C(c2ccccc2F)C2C(=O)CC(CC=2NC=1C)c1ccc(Cl)cc1
MolClass #152569
WFRKCJJZTFUDRP-UHFFFAOYSA-N
- FC(F)(F)c1cccc(C=C2SC(=O)NC2=O)c1
MolClass #152570
NGJLOFCOEOHFKQ-UHFFFAOYSA-N
- OC(c1sccc1)(c1ccccc1)c1ccccc1
MolClass #152571
FKPBWSNNHLBCQG-UHFFFAOYSA-N
- CC(C)=CC(=O)CC(O)(c1ccccc1)c1ccccc1
MolClass #152572
IGQLSYIWHPQCAH-UHFFFAOYSA-N
- COc1ccc2CCC(=Cc3ccc(Br)cc3)C(=O)c2c1
MolClass #152573
XJPZKENTSBNCKW-UHFFFAOYSA-N
- COc1ccc2OC(=O)C(=Cc2c1)C(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
MolClass #152574
LLXXAVCIEHTGIY-UHFFFAOYSA-N
- CCOCCOC(=O)C1C(c2ccc(F)cc2)C2C(=O)CC(CC=2NC=1C)c1ccccc1
MolClass #152575
DCXZUZIXFBQATC-UHFFFAOYSA-N
- CCCOc1ccccc1C1C(=C(C)NC2CC(CC(=O)C1=2)c1ccc2OCOc2c1)C(=O)OC
MolClass #152576
GPQSGGHMXPFCSR-UHFFFAOYSA-N
- COc1ccc(cc1)N1C(=O)Cc2ccccc2C1=O
MolClass #152577
BLCWNIGSFBOPQU-UHFFFAOYSA-N
- [O-][N+](=O)c1ccccc1C1C(=C(C)NC2CC(CC(=O)C1=2)c1ccccc1)C(=O)OCC
MolClass #152578
REMCRWXOWODPEW-UHFFFAOYSA-N
- COCCOC(=O)C1C(c2ccc(C)cc2)C2C(=O)CC(CC=2NC=1C)c1ccc(OC)cc1
MolClass #152579
SVVFUVLLYKPOAI-UHFFFAOYSA-N
- OC(C(=O)NN=Cc1oc(cc1)c1cccc(Cl)c1)(c1ccccc1)c1ccccc1
MolClass #152580
IKUOVUVJCTWMGA-UHFFFAOYSA-N
- CCN(CC)CCOc1cc(C)c(Cl)c(C)c1
MolClass #152581
KYDHSOXTISNUBC-UHFFFAOYSA-N
- OC(C#Cc1ccccc1)C#CC(O)(c1ccccc1)c1ccccc1
MolClass #152582
DXABUTUQUQBXDJ-UHFFFAOYSA-N
- Oc1c(Br)cc(cc1Br)C=C1SC(=O)NC1=O
MolClass #152583
MFIRMNDQUFKHHE-UHFFFAOYSA-N
- Fc1ccc(cc1)N1CC(CC1=O)C(=O)Nc1ccc(Cl)c(c1)C(F)(F)F
MolClass #152584
NYSIABWWIQZOLV-UHFFFAOYSA-N
- O=C(NN=CC1=COc2ccccc2C1=O)c1ccc2OCOc2c1
MolClass #152585
SKLQEDJWOKJYQN-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(N2CCCC(O)C2)c2ncccc21
MolClass #152586
JGUALWJFKXHCJW-UHFFFAOYSA-N
- CCSCCOC(=O)C1C(c2ccc(Br)cc2)C2C(=O)CCCC=2NC=1C
MolClass #152587
WGUQXBFDKCRWSU-UHFFFAOYSA-N
- CC1NC2CC(CC(=O)C=2C(c2cccnc2)C=1C(=O)OCCc1ccccc1)c1ccccc1
MolClass #152588
SUQWTUNJJNSLTP-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(C=CC=NNC(=O)C(O)(c2ccccc2)c2ccccc2)cc1
MolClass #152589
DTAHUHYRLMXRBK-UHFFFAOYSA-N
- CN(CC#CC(O)(c1ccccc1)c1ccccc1)C1CCCCC1
MolClass #152590
BAURHYOKHRNHJX-UHFFFAOYSA-N
- CCOC(=O)c1ccc(cc1)N1NC(=O)C(=Cc2ccc(cc2)N2CCOCC2)C1=O
MolClass #152591
ASHOXUKPNKBZID-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(F)c(cc1C)N1CCN(CC1)C(=O)c1cccc(F)c1F
MolClass #152592
ANMOMUNJOXTUFB-UHFFFAOYSA-N
- COc1ccc(C=CC(=O)N2CCN(CC2)CCN2C(=O)c3cccc4cccc(C2=O)c43)cc1OC
MolClass #152593
XEZCPGOQPCWCHK-UHFFFAOYSA-N
- CCOc1ccccc1N1CCN(CC1)C(=O)C=Cc1ccc(F)cc1
MolClass #152594
GNFZEEAULVNAQL-UHFFFAOYSA-N
- O=C(Cc1ccccc1)NN=Cc1cccc2cccnc21
MolClass #152595
IHCNCLPXTFYLEX-UHFFFAOYSA-N
- CC1NC2CC(CC(=O)C=2C(c2ccncc2)C=1C(=O)OCCc1ccccc1)c1ccccc1
MolClass #152596
DRTFDDDOEPZMBV-UHFFFAOYSA-N
- Cc1oc2nc(nc(C)c2c1)c1ccccc1
MolClass #152597
BVRDDGBKFXWGMO-UHFFFAOYSA-N
- OC(C#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
MolClass #152598
CPXHDGJIYPGMMZ-UHFFFAOYSA-N
- CN(C)c1ccc(cc1)C(O)(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C
MolClass #152599
QFVDKARCPMTZCS-UHFFFAOYSA-N
- COc1ccc(CNC(SC2CC(=O)N(C2=O)c2ccc(F)cc2)=Nc2ccccc2)cc1
MolClass #152600
LLOZQNLJJFFGHV-UHFFFAOYSA-N
- OCCCN1C(=Cn2c3ccccc3nc12)c1ccc(Cl)cc1
MolClass #152601
ACTAIZGIOQXANL-UHFFFAOYSA-N
- Cc1ccccc1C(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
MolClass #152602
IARWYJLWBNCZML-UHFFFAOYSA-N
- CCn1ccnc1C(O)(c1ccccc1)c1ccc(C)cc1
MolClass #152603
CLFMHZJKJFHFKN-UHFFFAOYSA-N
- COc1ccc(cc1)c1nn(cc1C=NNC(=O)c1ccncc1)c1ccccc1
MolClass #152604
WXIVWRVQSNWKGW-UHFFFAOYSA-N
- Clc1ccc(Cn2ccc(n2)C(=O)NN=Cc2cccc3cccnc32)cc1
MolClass #152605
WKYPPEMRMJPHNO-UHFFFAOYSA-N
- COc1ccc(COC(=O)C2C(c3ccc(Cl)cc3)C3C(=O)CCCC=3NC=2C)cc1
MolClass #152606
PZLCEOCVSXGAHN-UHFFFAOYSA-N
- SC1=Nc2ccccc2C(=O)N1CC1CCCC1
MolClass #152607
MJUNPNFIYVJKTQ-UHFFFAOYSA-N
- COc1cc(NCc2cc(I)c(O)c(OC)c2)cc(OC)c1
MolClass #152608
GAEIKBRXOIYTQA-UHFFFAOYSA-N
- CN1N(C(=O)C(N2C(=S)SC(=Cc3ccc4OCOc4c3)C2=O)=C1C)c1ccccc1
MolClass #152609
VIFGGFYHMDSOOJ-UHFFFAOYSA-N
- CC1(C)Cc2c(sc3N=Cn4nc(nc4c23)c2cccnc2)C(C)(C)N1
MolClass #152610
KDTGXGOFUMVZJR-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(Cl)c(c1)c1oc(cc1)C1C2C(=O)CC(C)(C)CC=2OC2CC(C)(C)CC(=O)C1=2
MolClass #152611
RZJXQUUWRDZAET-UHFFFAOYSA-N
- CN1CCCCC1(C)C#CC(O)(c1ccccc1)c1ccccc1
MolClass #152612
RAKUXMKMNIXLSC-UHFFFAOYSA-N
- O=C(NN=Cc1cccc2cccnc21)c1ccc2OCOc2c1
MolClass #152613
HBKQAIOVRCZGPQ-UHFFFAOYSA-N
- COCCOC(=O)C1C(c2ccc3OCOc3c2)C2C(=O)CC(CC=2NC=1C)c1ccccc1
MolClass #152614
ITPPLBYMCKMSOS-UHFFFAOYSA-N
- CCOc1cc(ccc1OC(C)=O)C1C(=C(C)NC2CC(CC(=O)C1=2)c1ccccc1)C(=O)OC
MolClass #152615
GIMRVEZIARCPLG-UHFFFAOYSA-N
- CCOC(=O)CSC1=Nc2ccccc2C(=O)N1C1CCCC1
MolClass #152616
PQSDLSFRVKSOAK-UHFFFAOYSA-N
- Cc1ccccc1OCC(=O)NN=Cc1cccnc1
MolClass #152617
QGLHPAKUJGYVGU-UHFFFAOYSA-N
- CC(C)c1ncc(n1C)C(O)(c1ccccc1)c1ccccc1
MolClass #152618
GXGQRAABLMMBBA-UHFFFAOYSA-N
- CC(=O)c1cccc(Nc2scc(n2)c2ccccn2)c1
MolClass #152619
OXWPBJKYQMJTET-UHFFFAOYSA-N
- OCCNC1=NC2c3ccccc3CC3(CCCCC3)C=2C(=O)N1CCc1ccccc1
MolClass #152620
TWRIIXUVZJLLGM-UHFFFAOYSA-N
- OC(c1ccccc1)(c1ccccc1)c1ccncc1
MolClass #152621
MRHLFZXYRABVOZ-UHFFFAOYSA-N
- Cc1nn(c(=O)c1=NNc1ccccc1O)c1ccccc1
MolClass #152622
ISARRSHHZPBZFI-UHFFFAOYSA-N
- [O-][N+](=O)c1ccccc1S(=O)(=O)Nc1ccccc1
MolClass #152623
MLPVALKIJBKOGG-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1C)C(=O)NCc1occc1
MolClass #152624
YVPBBDGTHJVCGY-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1C)C(=O)NCc1ccncc1
MolClass #152625
RUZIYSKEKKOUEB-UHFFFAOYSA-N
- [O-][N+](=O)c1c(C)nc(NCc2cc(OC)ccc2OC)c(C#N)c1C
MolClass #152626
JQLNMIJAKICSER-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1)C(=O)NCCC1CCCCC=1
MolClass #152627
AZDRWROIXARTCX-UHFFFAOYSA-N
- CC(O)(C(=O)NN=Cc1c(O)ccc2ccccc21)c1ccccc1
MolClass #152628
SZKUHCTUAVXXPG-UHFFFAOYSA-N
- COC(C(=O)NN=Cc1ccc(OC)cc1)c1ccccc1
MolClass #152629
GTSGJGZQWARHFZ-UHFFFAOYSA-N
- Cc1c(C)c(O)c2c(=O)c3ccccc3c(=O)c2c1O
MolClass #152630
UEIREGKJDNBMLZ-UHFFFAOYSA-N
- CCN(CC)C(=S)SCC(=O)c1ccc(Br)cc1
MolClass #152631
OZSXZRLHMYUURE-UHFFFAOYSA-N
- COc1ccc(C)cc1NCc1cccc(c1)C(F)(F)F
MolClass #152632
IMNSNTCCILGADX-UHFFFAOYSA-N
- Cc1nn(c(=O)c1=NNc1ccccc1Cl)c1ccccc1
MolClass #152633
QSGOQNTULYSTTD-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1C)C(=O)NCC1CCCO1
MolClass #152634
WKQWVSOBXWPMSP-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(OC)c(NCc2ccccc2C(F)(F)F)c1
MolClass #152635
HVCRHKDLYKVBAT-UHFFFAOYSA-N
- OC1n2nc(cc2N=C2CCCC2=1)c1ccc(cc1)c1ccccc1
MolClass #152636
LSSCHDTWFDBUMX-UHFFFAOYSA-N
- CSc1ccc(cc1)S(=O)(=O)Nc1ccc(Br)c(C)c1
MolClass #152637
BHDNMUPGRMPZSO-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(OC)c(O)c(C=Nc2cccc(c2)C(F)(F)F)c1
MolClass #152638
SYIQMGDHEPNSMZ-UHFFFAOYSA-N