Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- Cl.CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1
MolClass #153639
CLJHABUMMDMAFA-UHFFFAOYSA-N
- Cl.Cl.COc1ccccc1N1CCN(CC1)CC(O)COc1cccc2ccccc12
MolClass #153640
HZVCEQMJXMUXJF-UHFFFAOYSA-N
- Cl.NCC(O)c1ccc(O)cc1
MolClass #153641
PUMZXCBVHLCWQG-UHFFFAOYSA-N
- Cl.Cc1cc(c(O)c(C)c1CC1NCCN=1)C(C)(C)C
MolClass #153642
BEEDODBODQVSIM-UHFFFAOYSA-N
- Cl.COc1cc2nc(nc(N)c2cc1OC)N1CCN(=CC1)C(=O)c1occc1
MolClass #153643
KEFKAYZBAJRBKB-UHFFFAOYSA-N
- Cl.CC(C)NCC(O)COc1cccc2ccccc12
MolClass #153644
ZMRUPTIKESYGQW-UHFFFAOYSA-N
- COc1ccc(CN(CCN(C)C)c2ccccn2)cc1.OC(=O)C=CC(O)=O
MolClass #153645
JXYWFNAQESKDNC-UHFFFAOYSA-N
- Cc1ccc(cc1)N(CC1NCCN=1)c1cccc(O)c1.CS(O)(=O)=O
MolClass #153646
OGIYDFVHFQEFKQ-UHFFFAOYSA-N
- Cl.CNCC(O)c1cccc(O)c1
MolClass #153647
OCYSGIYOVXAGKQ-UHFFFAOYSA-N
- Cl.CNCCCC1c2ccccc2C=Cc2ccccc12
MolClass #153648
OGQDIIKRQRZXJH-UHFFFAOYSA-N
- Cl.CC(CN1c2ccccc2Sc2ccccc12)N(C)C
MolClass #153649
XXPDBLUZJRXNNZ-UHFFFAOYSA-N
- Cl.[O-][N+](=O)C=C(NC)NCCSCc1oc(CN(C)C)cc1
MolClass #153650
GGWBHVILAJZWKJ-UHFFFAOYSA-N
- Cl.Cl.Cn1cnc(CCN)c1
MolClass #153651
AGXVEALMQHTMSW-UHFFFAOYSA-N
- Cl.Cl.CN(C)CCCCSC(N)=N
MolClass #153652
NPLHSMBWWIIWAQ-UHFFFAOYSA-N
- Cl.Cc1ccc(cc1)C(=CCN1CCCC1)c1ccccn1
MolClass #153653
WYUYEJNGHIOFOC-UHFFFAOYSA-N
- CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1.OC(=O)C=CC(O)=O
MolClass #153654
WLRMANUAADYWEA-UHFFFAOYSA-N
- Cl.COc1ccccc1N1CCN(CCCNC2=CC(=O)N(C)C(=O)N2C)CC1
MolClass #153655
KTMLZVUAXJERAT-UHFFFAOYSA-N
- Cl.Cc1cccc(C)c1NC1SCCCN=1
MolClass #153656
QYEFBJRXKKSABU-UHFFFAOYSA-N
- Cl.COc1ccc(CCN(C)CCc2ccc(OC)c(OC)c2)cc1OC
MolClass #153657
GYBONEHHSUABAO-UHFFFAOYSA-N
- CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1.CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1.OS(O)(=O)=O
MolClass #153658
HOBWAPHTEJGALG-UHFFFAOYSA-N
- Cl.NC(=N)NC(=O)c1nc(Cl)c(N)nc1N
MolClass #153659
ACHKKGDWZVCSNH-UHFFFAOYSA-N
- Br.CN1CCC=C(C1)C(=O)OCC#C
MolClass #153660
LRPUAFALRBYLTA-UHFFFAOYSA-N
- Cl.CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1
MolClass #153661
IYEWBJUCJHKLHD-UHFFFAOYSA-N
- [ClH-].CC(C[N+](C)(C)C)OC(C)=O
MolClass #153662
KQCVNUWHILIPAJ-UHFFFAOYSA-N
- Cl.CC(C)(CCP(O)(O)=O)C(O)=O
MolClass #153663
BCLBHEQMAQXMBH-UHFFFAOYSA-N
- [ClH-].CC(C[N+](C)(C)C)OC(N)=O
MolClass #153664
XAVGQDGLPDEXBK-UHFFFAOYSA-O
- CN1C2CCC1CC(C2)OC(c1ccccc1)c1ccccc1.CS(O)(=O)=O
MolClass #153665
CPFJLLXFNPCTDW-UHFFFAOYSA-N
- Cl.CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
MolClass #153666
JXBBWYGMTNAYNM-UHFFFAOYSA-N
- Br.COC(=O)C1CN(C)CCC=1
MolClass #153667
AXOJRQLKMVSHHZ-UHFFFAOYSA-N
- Cl.CCN(CC)C(C)C(=O)N1c2ccccc2Sc2ccccc12
MolClass #153668
OMZUZRPGDRFFGQ-UHFFFAOYSA-N
- [IH-].CC1OCC(C[N+](C)(C)C)O1
MolClass #153669
RADJPQMMMUJHMO-UHFFFAOYSA-N
- [ClH-].C[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1
MolClass #153670
QXCNJSJIRDJAQG-UHFFFAOYSA-O
- [IH-].CC1OC(CS1)C[N+](C)(C)C
MolClass #153671
XQUGNFFUKQWSTJ-UHFFFAOYSA-N
- [ClH-].C[N+](C)(C)CCOC(N)=O
MolClass #153672
BLDOAHFTEPDRNK-UHFFFAOYSA-O
- [IH-].C[N+]1(C)CCN(CC1)c1ccccc1
MolClass #153673
YUUWAMQIXHVDDZ-UHFFFAOYSA-N
- [BrH-].[BrH-].C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
MolClass #153674
VTBULUPJNYHIPV-UHFFFAOYSA-N
- CN1CCC2(C)C1N(C)c1ccc(O)cc12.OC(=O)C=CC(O)=O
MolClass #153675
PBZRRADJWNBPNY-UHFFFAOYSA-N
- Cl.Cl.Fc1ccc(cc1)C(N1CCN(CC1)CC=Cc1ccccc1)c1ccc(F)cc1
MolClass #153676
RXKMOPXNWTYEHI-UHFFFAOYSA-N
- [IH-].[IH-].[IH-].CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC
MolClass #153677
KYRORJYOGKRLQU-UHFFFAOYSA-N
- Cl.O[Si](CCCN1CCCCC1)(C1CCCCC1)c1ccc(F)cc1
MolClass #153678
JMTYYLMGSBSPPK-UHFFFAOYSA-N
- [ClH-].[ClH-].C[N+](C)(C)CCCCCC[N+](C)(C)C
MolClass #153679
ZIYORSOYAVQBRD-UHFFFAOYSA-N
- [BrH-].CC(C)[N+]1(C)C2CCC1CC(C2)C(=O)OC(CO)c1ccccc1
MolClass #153680
DKKQKFNZRRBOSU-UHFFFAOYSA-N
- [BrH-].CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C
MolClass #153681
OILICGGPTQVNSE-UHFFFAOYSA-O
- CC(COc1ccc(cc1)C=Cc1ccccc1)N(C)(C)C
MolClass #153682
BMVTXGCOWXFIRA-UHFFFAOYSA-N
- [IH-].C[N+]1(C)CCC(CC1)OC(=O)C(c1ccccc1)c1ccccc1
MolClass #153683
BRLMJJSDBQKRNG-UHFFFAOYSA-N
- Cl.COc1ccc(cc1)C1Sc2ccccc2N(CCN(C)C)C(=O)C1OC(C)=O
MolClass #153684
HDRXZJPWHTXQRI-UHFFFAOYSA-N
- Cl.Cl.Cl.Cl.COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
MolClass #153685
CDKGGOUDHGSFAF-UHFFFAOYSA-N
- Cl.CNC1(C)C2CCC(C2)C1(C)C
MolClass #153686
PKVZBNCYEICAQP-UHFFFAOYSA-N
- Cl.COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2cc(OC)c(OC)c(OC)c2)cc1OC
MolClass #153687
OKCRIUNHEQSXFD-UHFFFAOYSA-N
- [ClH-].CNC(=O)OCC[N+](C)(C)C
MolClass #153688
KFGULOCEPHHATI-UHFFFAOYSA-O
- [BrH-].CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C
MolClass #153689
WVKRXWRHYBXOAN-UHFFFAOYSA-N
- Cl.[O-][N+](=O)c1cccc(c1)C1C(=C(C)NC(C)=C1C(=O)OCCN(C)Cc1ccccc1)C(=O)OC
MolClass #153690
AIKVCUNQWYTVTO-UHFFFAOYSA-N
- [IH-].C[N+](C)(C)CC#CCN1CCCC1=O
MolClass #153691
CAUUCBMJGVDQRY-UHFFFAOYSA-N
- Cl.CCC1C(COC1=O)Cc1cncn1C
MolClass #153692
RNAICSBVACLLGM-UHFFFAOYSA-N
- Cl.Cl.CN1CCN(CC1)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
MolClass #153693
FFNMBRCFFADNAO-UHFFFAOYSA-N
- Cl.CCN(CC)CCNC(=O)c1ccc(N)cc1
MolClass #153694
ABTXGJFUQRCPNH-UHFFFAOYSA-N
- [BrH-].CN(C)C(=O)Oc1ccc[n+](C)c1
MolClass #153695
VQXJLDJZXHOOLN-UHFFFAOYSA-N
- CS(O)(=O)=O.Nc1nc(N)c(nc1Cl)C(=O)NC(=N)Nc1ccccc1
MolClass #153696
MHPIZTURFVSLTJ-UHFFFAOYSA-N
- Br.CN1C2CC(CC1C1OC12)OC(=O)C(CO)c1ccccc1
MolClass #153697
WTGQALLALWYDJH-UHFFFAOYSA-N
- [BrH-].CCCC[N+]1(C)C2CC(CC1C1OC12)OC(=O)C(CO)c1ccccc1
MolClass #153698
UQTVPQBUCWLTMF-UHFFFAOYSA-N
- [ClH-].[ClH-].C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
MolClass #153699
PATJECHDGIJPNG-UHFFFAOYSA-N
- [ClH-].CC[N+](CC)(CC)CC
MolClass #153700
UHICPQZUJXZBLP-UHFFFAOYSA-N
- Cl.CCN(CC)CCCCCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1
MolClass #153701
KFJZVXKPPQIYCG-UHFFFAOYSA-N
- Cl.Cl.CN1CCN(CC1)CC(=O)N1c2ccccc2NC(=O)c2csc(C)c12
MolClass #153702
JTQJFSQQHGPLOX-UHFFFAOYSA-N
- Cl.OC(CCN1CCCCC1)(C1CCCCC1)c1ccccc1
MolClass #153703
QDWJJTJNXAKQKD-UHFFFAOYSA-N
- Cl.OC1CCCCC1N1CCC(CC1)c1ccccc1
MolClass #153704
XJNUHVMJVWOYCW-UHFFFAOYSA-N
- Cl.COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
MolClass #153705
DOQPXTMNIUCOSY-UHFFFAOYSA-N
- Cl.NC12CC3CC(CC(C3)C1)C2
MolClass #153706
WOLHOYHSEKDWQH-UHFFFAOYSA-N
- Cl.NCC1OC(Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2
MolClass #153707
BWHPNJVKFAPVOG-UHFFFAOYSA-N
- Cl.CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
MolClass #153708
HEYVINCGKDONRU-UHFFFAOYSA-N
- Cl.NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
MolClass #153709
ULFCBIUXQQYDEI-UHFFFAOYSA-N
- Br.Oc1cc2C(CN(CCc2c(Br)c1O)CC=C)c1ccccc1
MolClass #153710
CTAUBYSSTAODOD-UHFFFAOYSA-N
- Cl.CC(C)(C)C1(O)CCN2CC3c4ccccc4CCc4cccc(C2C1)c34
MolClass #153711
QZRUMKUMFJJARD-UHFFFAOYSA-N
- Br.Oc1cc2C(CN(CCc2c(Cl)c1O)CC=C)c1ccccc1
MolClass #153712
WLXGFAVTAAQOFH-UHFFFAOYSA-N
- Cl.CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
MolClass #153713
FBSMERQALIEGJT-UHFFFAOYSA-N
- Cl.CN1C2CCC1CC(C2)OC(c1ccccc1)c1ccc(Cl)cc1
MolClass #153714
FXKCQWIUITUJFU-UHFFFAOYSA-N
- Br.NC1CCc2cc(O)c(O)cc2C1
MolClass #153715
ZGHHIOBQEXZBAG-UHFFFAOYSA-N
- Cl.COc1ccc2CC3N(C)CCc4cccc(c34)c2c1O
MolClass #153716
NIWCFXFECXNXGD-UHFFFAOYSA-N
- Cl.NCCc1ccc(O)cc1
MolClass #153717
RNISDHSYKZAWOK-UHFFFAOYSA-N
- Cl.NCCc1ccc(O)c(O)c1
MolClass #153718
CTENFNNZBMHDDG-UHFFFAOYSA-N
- Cl.CNCCc1ccc(O)c(O)c1
MolClass #153719
JCDRZCWRRLKLTB-UHFFFAOYSA-N
- Cl.CCCN1CCc2cccc3c2C1Cc1ccc(O)c(O)c13
MolClass #153720
PCOQOGIDTIFQAM-UHFFFAOYSA-N
- Br.CN1CCc2cc(O)cc3c2C1Cc1ccc(O)c(O)c13
MolClass #153721
SJXJEAQVHBGSDL-UHFFFAOYSA-N
- Br.CCCN1CCc2cc(O)cc3c2C1Cc1ccc(O)c(O)c13
MolClass #153722
KIAIFHTWTMKEDI-UHFFFAOYSA-N
- Br.CCCN(CCC)CCc1ccc(O)c(O)c1
MolClass #153723
QAXMCYJNFHCJFB-UHFFFAOYSA-N
- Cc1cccc(c1)C(=O)NCN1CCN(CC1)c1ccccc1C#N.OC(=O)C=CC(O)=O
MolClass #153724
NAEUGRPISCANHO-UHFFFAOYSA-N
- Br.Oc1ccc2CC3N(CCc4cccc(c34)c2c1O)CC=C
MolClass #153725
LRQIVCBYMGMPLT-UHFFFAOYSA-N
- Cl.Oc1cc2CCNCC(c3ccccc3)c2cc1O
MolClass #153726
YEWHJCLOUYPAOH-UHFFFAOYSA-N
- Cl.Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
MolClass #153727
QUIKMLCZZMOBLH-UHFFFAOYSA-N
- Cl.Cl.Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1
MolClass #153728
MIBSKSYCRFWIRU-UHFFFAOYSA-N
- Cl.CN1CCc2cc(Cl)c(O)cc2C(C1)c1ccccc1
MolClass #153729
OYCAEWMSOPMASE-UHFFFAOYSA-N
- Cl.Cl.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1
MolClass #153730
MBHNWCYEGXQEIT-UHFFFAOYSA-N
- Cl.CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
MolClass #153731
RVFUNJWWXKCWNS-UHFFFAOYSA-N
- Cl.CN(C)S(=O)(=O)CC1CC2C(Cc3cn(C)c4cccc2c34)N(C)C1
MolClass #153732
DIARSCKDUPURKJ-UHFFFAOYSA-N
- CN1CC(c2ccccc2)c2cccc(N)c2C1.OC(=O)C=CC(O)=O
MolClass #153733
GEOCVSMCLVIOEV-UHFFFAOYSA-N
- CN1CCN(CC1)C1Cc2ccccc2Sc2ccc(Cl)cc12.OC(=O)C=CC(O)=O
MolClass #153734
GWKBZIADWSOIQV-UHFFFAOYSA-N
- Cl.Cl.CC(O)C(O)C1CNC2N=C(N)NC(=O)C=2N1
MolClass #153735
RKSUYBCOVNCALL-UHFFFAOYSA-N
- Cl.CCCN1CCCC(C1)c1cccc(O)c1
MolClass #153736
NRHUDETYKUBQJT-UHFFFAOYSA-N
- Cl.CCCN(CCc1ccccc1)C1CCc2c(O)cccc2C1
MolClass #153737
XWLCIDLCEZAOEY-UHFFFAOYSA-N
- CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1.OC(=O)C=CC(O)=O.OC(=O)C=CC(O)=O
MolClass #153738
DSKIOWHQLUWFLG-UHFFFAOYSA-N