Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- OC(=O)C=CC(O)=O.OC(=O)C=CC(O)=O.C1CN(CCN1)c1ccc2ccccc2n1
MolClass #153839
VAOSOCRJSSWBEQ-UHFFFAOYSA-N
- Cl.COc1ccccc1N1CCNCC1
MolClass #153840
DDMVHGULHRJOEC-UHFFFAOYSA-N
- Cl.Cl.Clc1cccc(c1)N1CCNCC1
MolClass #153841
OSZCTRWSGNWWBL-UHFFFAOYSA-N
- Cl.CN1CCN2C(C1)c1ccccc1Cc1ccccc21
MolClass #153842
YNPFMWCWRVTGKJ-UHFFFAOYSA-N
- Cl.CCN(CC)CCOC(=O)c1cc(Cl)c(N)cc1OC
MolClass #153843
JOWUQCJWCRNVMQ-UHFFFAOYSA-N
- CCC(CO)NC(=O)C1CN(C)C2Cc3cn(C)c4cccc(C2=C1)c34.OC(=O)C=CC(O)=O
MolClass #153844
LWYXFDXUMVEZKS-UHFFFAOYSA-N
- CC(C)NNC(=O)c1ccncc1.OP(O)(O)=O
MolClass #153845
YPDVTKJXVHYWFY-UHFFFAOYSA-N
- Cl.Cn1ccc2cc3N(CCc3cc12)C(=O)Nc1cccnc1
MolClass #153846
VGEMBOFBPSNOIO-UHFFFAOYSA-N
- Cl.Clc1cccc(c1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1
MolClass #153847
OHHDIOKRWWOXMT-UHFFFAOYSA-N
- Cl.CCCN(CCC)C1CCc2c(F)ccc(O)c2C1
MolClass #153848
FKUVCCNCUAFKAH-UHFFFAOYSA-N
- Cl.Cl.CN(C)CC=C(c1ccc(Br)cc1)c1cccnc1
MolClass #153849
CXGURXWCQYHDIR-UHFFFAOYSA-N
- Cl.Nc1c2CCCCc2nc2ccccc12
MolClass #153850
ZUFVXZVXEJHHBN-UHFFFAOYSA-N
- Cl.NCCCCC(O)=O
MolClass #153851
BLOIUFYKQCCAGP-UHFFFAOYSA-N
- OC(=O)C(O)=O.Brc1ccc(cc1)C1CN2CCSC2=N1
MolClass #153852
ZULBIBHDIQCNIS-UHFFFAOYSA-N
- [BrH-].C[N+]1(C)CCc2cc3OCOc3cc2C1C1OC(=O)c2c3OCOc3ccc12
MolClass #153853
PMZAMNDDDSPBPR-UHFFFAOYSA-N
- Cl.NCC(O)C1CCCCCCC1
MolClass #153854
TYIRELDXFZWDBV-UHFFFAOYSA-N
- Cl.COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
MolClass #153855
UOTMYNBWXDUBNX-UHFFFAOYSA-N
- Cl.CN(CC#C)Cc1ccccc1
MolClass #153856
BCXCABRDBBWWGY-UHFFFAOYSA-N
- Cl.CC(N)c1cccc(Cl)c1Cl
MolClass #153857
FQTXPVLCCDQRHY-UHFFFAOYSA-N
- Cl.OC(=O)C1CCNCC=1
MolClass #153858
SUWREQRNTXCCBL-UHFFFAOYSA-N
- COCCCCC(=NOCCN)c1ccc(cc1)C(F)(F)F.OC(=O)C=CC(O)=O
MolClass #153859
LFMYNZPAVPMEGP-UHFFFAOYSA-N
- Cl.OC(=O)C1CNCCC=1
MolClass #153860
FGNUNVVTHHKDAM-UHFFFAOYSA-N
- Br.NCc1onc(O)c1
MolClass #153861
OPZOJWHOZRKYQX-UHFFFAOYSA-N
- Cl.NO
MolClass #153862
WTDHULULXKLSOZ-UHFFFAOYSA-N
- [BrH-].[BrH-].C[N+]1(C)CCOC(O)(C1)c1ccc(cc1)c1ccc(cc1)C1(O)C[N+](C)(C)CCO1
MolClass #153863
USWXWCVPAOQXCS-UHFFFAOYSA-N
- Cl.CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1
MolClass #153864
FHIKZROVIDCMJA-UHFFFAOYSA-N
- Cl.CN(CCCOc1ccc(Cl)cc1Cl)CC#C
MolClass #153865
BBAZDLONIUABKI-UHFFFAOYSA-N
- Cl.NCCNC(=O)c1ncsc1c1cccc(F)c1
MolClass #153866
RRNSPXUFTKJIEZ-UHFFFAOYSA-N
- Cl.NCC#Cc1ccccc1
MolClass #153867
NOXMJZCFMAEDRF-UHFFFAOYSA-N
- Cl.NC1CC1c1ccccc1
MolClass #153868
ZPEFMSTTZXJOTM-UHFFFAOYSA-N
- CC(=C)C1C2OC(=O)C1C1(O)CC3OC43C(=O)OC2C14C.CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC43C(=O)OC2C14C
MolClass #153869
VJKUPQSHOVKBCO-UHFFFAOYSA-N
- Cl.NCCNC(=O)c1ccc(Cl)cc1
MolClass #153870
ARUMZUNJBHSOQQ-UHFFFAOYSA-N
- Cl.NNC(N)=O
MolClass #153871
XHQYBDSXTDXSHY-UHFFFAOYSA-N
- Cl.Oc1noc2CNCCc12
MolClass #153872
ZDZDSZQYRBZPNN-UHFFFAOYSA-N
- Cl.NCCCCNS(=O)(=O)c1cccc2c(Cl)cccc21
MolClass #153873
IKMXJMNRHREPOD-UHFFFAOYSA-N
- Cl.NC1CC(=CC=C1)C(O)=O
MolClass #153874
OBZFLUDUSNCZKL-UHFFFAOYSA-N
- [Na+].[O-]S(=O)(=O)CCCN
MolClass #153875
KMGJRCNLDZGSFX-UHFFFAOYSA-M
- Cl.CN(C)c1nc(N)c(nc1Cl)C(=O)N=C(N)N
MolClass #153876
IIUPTHVVXMBJMQ-UHFFFAOYSA-N
- Cl.CN(C)CCCOC1C(OC2OC(C)(C)OC21)C(O)CO
MolClass #153877
RJNRORZRFGUAKL-UHFFFAOYSA-N
- [ClH-].CC(=O)SCC[N+](C)(C)C
MolClass #153878
NGSSPBLNRQATFO-UHFFFAOYSA-N
- NCCC#N.NCCC#N.OC(=O)C=CC(O)=O
MolClass #153879
NYMXYZMHOZAPHQ-UHFFFAOYSA-N
- OC1CC(F)C(C=CC(O)C2Cc3ccccc3C2)C1CC=CCCCC(O)=O
MolClass #153880
WTYSXBKKVNOOIX-UHFFFAOYSA-N
- Cl.NOCC(O)=O.NOCC(O)=O
MolClass #153881
KBXIJIPYZKPDRU-UHFFFAOYSA-N
- Br.Br.NCCSC(N)=N
MolClass #153882
XDVMCVGTDUKDHL-UHFFFAOYSA-N
- [BrH-].C[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1
MolClass #153883
GESRLPGURSWARO-UHFFFAOYSA-N
- Cl.Cl.Nc1ccc(cc1)C(N)=N
MolClass #153884
GHEHNICLPWTXJC-UHFFFAOYSA-N
- Cl.NCCc1ccc(cc1)S(F)(=O)=O
MolClass #153885
WRDABNWSWOHGMS-UHFFFAOYSA-N
- Cl.OCC1OC2C(OC3=NC(=N)C=CN23)C1O
MolClass #153886
KZOWNALBTMILAP-UHFFFAOYSA-N
- Cl.NNC(N)=N
MolClass #153887
UBDZFAGVPPMTIT-UHFFFAOYSA-N
- [BrH-].[BrH-].C[N+](C)(CCC(=O)CC[N+](C)(C)c1ccc(CC=C)cc1)c1ccc(CC=C)cc1
MolClass #153888
AFQKQDFVBCAYRQ-UHFFFAOYSA-N
- [Na+].[Na+].[Na+].[O-]P(O)(=O)C(Br)(Br)P([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1O)n1cnc2c(ncnc12)N(CC)CC
MolClass #153889
KJYSFRKUFDOOSQ-UHFFFAOYSA-K
- CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.OC(=O)C=CC(O)=O
MolClass #153890
SRGKFVAASLQVBO-UHFFFAOYSA-N
- Cl.NC(NCc1ccccc1)=NC(=O)c1nc(Cl)c(N)nc1N
MolClass #153891
ZNWMRWWNJBXNKJ-UHFFFAOYSA-N
- [ClH-].C[N+](C)(C)CC(O)=O
MolClass #153892
FZCLFCJQLRYYNL-UHFFFAOYSA-O
- [ClH-].C[N+](C)(C)CC=O
MolClass #153893
HPGDKYUUPJXMKM-UHFFFAOYSA-N
- Cc1sc2ccccc2c1CC1NCCN=1.OC(=O)C(O)=O
MolClass #153894
NCCZEUSBCPPRKS-UHFFFAOYSA-N
- CC(C=Cc1cccc(Oc2ccc(F)cc2)c1)N(O)C(N)=O
MolClass #153895
UAIYNMRLUHHRMF-UHFFFAOYSA-N
- Cl.CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1
MolClass #153896
CHDPSNLJFOQTRK-UHFFFAOYSA-N
- Cl.NC(=N)c1ccccc1
MolClass #153897
LZCZIHQBSCVGRD-UHFFFAOYSA-N
- Cl.CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(O)=O
MolClass #153898
XGDFITZJGKUSDK-UHFFFAOYSA-N
- Cl.Cl.CN(CCCl)Cc1cc(Cl)c(N=C2NCCN2)c(Cl)c1
MolClass #153899
CZSAXNDACBPMAB-UHFFFAOYSA-N
- [BrH-].C[N+](C)(C)CCOC(=O)CBr
MolClass #153900
LOHXVHIQWAOPMC-UHFFFAOYSA-N
- Cl.C1CCN(CC1)C1(CCCCC1)c1sc2ccccc2c1
MolClass #153901
XBOZTWUGBRZVBP-UHFFFAOYSA-N
- Cl.Clc1cccc2c1cccc2S(=O)(=O)N1CCCNCC1
MolClass #153902
ZNRYCIVTNLZOGI-UHFFFAOYSA-N
- Cl.CN(C)CCC=C1c2ccccc2Sc2cc(Cl)ccc21
MolClass #153903
CQGGAEQZECUEBF-UHFFFAOYSA-N
- [BrH-].C[N+](C)(C)CCO
MolClass #153904
YJZQHEBPANPZAJ-UHFFFAOYSA-N
- [Zn+2].[O-]C(=O)C(N)CCCC(=O)NC1C2SCC(COC(C)=O)=C(N2C1=O)C([O-])=O
MolClass #153905
VQBYMBVUTOWHON-UHFFFAOYSA-L
- Cl.CCn1cnc2c(Nc3cccc(Cl)c3)nc(NC3CCCCC3N)nc12
MolClass #153906
GDCXPZPXAWTYJM-UHFFFAOYSA-N
- Cl.COC(=O)C(N)Cc1ccc(Cl)cc1
MolClass #153907
GCBCWTWQAFLKJG-UHFFFAOYSA-N
- CS(O)(=O)=O.Nc1ncnc2n(cnc12)C1CCCC1
MolClass #153908
AJMDRSJHCYQPQI-UHFFFAOYSA-N
- [Na+].[O-]C(=O)C1N2C(SCC=1COC(C)=O)C(NC(=O)Cc1sccc1)C2=O
MolClass #153909
VUFGUVLLDPOSBC-UHFFFAOYSA-M
- Cl.CN(C)CCC=C1c2ccccc2C=Cc2ccccc21
MolClass #153910
VXEAYBOGHINOKW-UHFFFAOYSA-N
- [Na+].[O-]C(=O)C1N2C(SCC=1CSc1sc(C)nn1)C(NC(=O)Cn1cnnn1)C2=O
MolClass #153911
FLKYBGKDCCEQQM-UHFFFAOYSA-M
- Cl.Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc23)cc1
MolClass #153912
DNFMJYXRIMLMBZ-UHFFFAOYSA-N
- C1CN(CCN1CC=Cc1ccccc1)C(c1ccccc1)c1ccccc1
MolClass #153913
DERZBLKQOCDDDZ-UHFFFAOYSA-N
- [Na+].[Na+].[O-]C(=O)C1N2C(SCC=1CSC1=NC(=O)C([O-])=NN1C)C(NC(=O)C(=NOC)c1csc(N)n1)C2=O
MolClass #153914
FDRNWTJTHBSPMW-UHFFFAOYSA-L
- [Na+].[Na+].[O-]C(=O)C1(Oc2ccc(CC(C)NCC(O)c3cccc(Cl)c3)cc2O1)C([O-])=O
MolClass #153915
FUZBPOHHSBDTJQ-UHFFFAOYSA-L
- [Na+].[O-]C(=O)C1N2C(SCC=1CSc1nnnn1C)C(NC(=O)CSCC#N)(OC)C2=O
MolClass #153916
BITQGIOJQWZUPL-UHFFFAOYSA-M
- Cl.Cl.NCCSSCCN
MolClass #153917
YUFRRMZSSPQMOS-UHFFFAOYSA-N
- Br.CN(C)CCCC1(OCc2cc(ccc21)C#N)c1ccc(F)cc1
MolClass #153918
WIHMBLDNRMIGDW-UHFFFAOYSA-N
- [Na+].[O-]C(=O)C1N2C(SCC=1COC(C)=O)C(NC(=O)C(=NOC)c1csc(N)n1)C2=O
MolClass #153919
AZZMGZXNTDTSME-UHFFFAOYSA-M
- [Na+].[O-]C(=O)C1N2C(SCC=1C[n+]1ccc(cc1)C(N)=O)C(NC(=O)C(c1ccccc1)S([O-])(=O)=O)C2=O
MolClass #153920
REACMANCWHKJSM-UHFFFAOYSA-M
- Oc1ccc(C=CC(=O)OCCc2ccccc2)cc1O
MolClass #153921
SWUARLUWKZWEBQ-UHFFFAOYSA-N
- [Na+].[O-]C(=O)C1N2C(SCC=1COC(C)=O)C(NC(=O)CSc1ccncc1)C2=O
MolClass #153922
VGEOUKPOQQEQSX-UHFFFAOYSA-M
- Cl.NC(CCl)C(O)=O
MolClass #153923
IENJPSDBNBGIEL-UHFFFAOYSA-N
- CCOC(=O)C12CC1C(=NO)c1ccccc1O2
MolClass #153924
FXCTZFMSAHZQTR-UHFFFAOYSA-N
- NC(CCONC(N)=N)C(O)=O.OS(O)(=O)=O
MolClass #153925
MVIPJKVMOKFIEV-UHFFFAOYSA-N
- Cl.COC(=O)C(N)Cc1ccc(O)c(O)c1
MolClass #153926
WFGNJLMSYIJWII-UHFFFAOYSA-N
- [IH-].[IH-].Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21
MolClass #153927
FGKRCAAJKCZYGP-UHFFFAOYSA-P
- Br.COc1ccc2CC3C4CCCCC4(CCN3C)c2c1
MolClass #153928
MISZALMBODQYFT-UHFFFAOYSA-N
- CN(C)CCOC(C)(c1ccccc1)c1ccccn1.OC(=O)CCC(O)=O
MolClass #153929
KBAUFVUYFNWQFM-UHFFFAOYSA-N
- [Na+].[Na+].[O-]P(O)(=O)C(Cl)(Cl)P([O-])(O)=O
MolClass #153930
HJKBJIYDJLVSAO-UHFFFAOYSA-L
- [ClH-].[ClH-].COc1cc(cc(OC)c1OC)C(=O)OCCC[NH+]1CCC[NH+](CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CC1
MolClass #153931
LWFUADXTYIINCY-UHFFFAOYSA-P
- Cl.Oc1cc2CCC3NCc4ccccc4C3c2cc1O
MolClass #153932
IJYUPBNUPIRQEP-UHFFFAOYSA-N
- Cl.CC(Cc1ccccc1)NCC#C
MolClass #153933
KJZZTCSJZCYCQS-UHFFFAOYSA-N
- Cl.CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1
MolClass #153934
GUBNMFJOJGDCEL-UHFFFAOYSA-N
- Cl.Cl.Clc1ccc(nn1)N1CC2CCC(C1)N2
MolClass #153935
FMBGHZXNKMHVDT-UHFFFAOYSA-N
- Cl.Nc1nc(N)c(nc1Cl)C(=O)NC(=N)NCc1ccc(Cl)c(Cl)c1
MolClass #153936
LPHAOBPPRPXQLQ-UHFFFAOYSA-N
- CC=C1C(=O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
MolClass #153937
WDXRGPWQVHZTQJ-UHFFFAOYSA-N
- Cl.OCC1NCC(O)C(O)C1O
MolClass #153938
ZJIHMALTJRDNQI-UHFFFAOYSA-N