Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- NCC(N)C(=O)c1ccccc1
MolClass #155839
KVMYSBIFGBLUGK-UHFFFAOYSA-N
- COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
MolClass #155840
DLYVTEULDNMQAR-UHFFFAOYSA-N
- CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C34C(C(C)(C)C)C5O)C12O
MolClass #155841
AMOGMTLMADGEOQ-UHFFFAOYSA-N
- CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
MolClass #155842
MPDGHEJMBKOTSU-UHFFFAOYSA-N
- CC1(C(=O)O)CCC2(C)CCC3C(=CC(=O)C4C3(C)CCC3C(C)(C)C(OC5OC(C(=O)O)C(OC6OC(C(=O)O)C(O)C(O)C6O)C(O)C5O)CCC34C)C2C1
MolClass #155843
XIERBHJSURBWRC-UHFFFAOYSA-N
- O=c1c(O)c(-c2ccccc2)oc2ccccc12
MolClass #155844
HVQAJTFOCKOKIN-UHFFFAOYSA-N
- C[N+]1(C)CC(O)C(C(=O)[O-])C1
MolClass #155845
WTBNMEWVZFFAPJ-UHFFFAOYSA-N
- COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
MolClass #155846
OPXLLQIJSORQAM-UHFFFAOYSA-N
- NCCCS(=O)(=O)O
MolClass #155847
SNKZJIOFVMKAOJ-UHFFFAOYSA-N
- COC1C(O)C(C)OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C1O
MolClass #155848
VPUNMTHWNSJUOG-UHFFFAOYSA-N
- CCN1CCC(CNC(=O)c2cc(S(N)(=O)=O)ccc2OC)C1
MolClass #155849
IAGQNKXBDXVWPR-UHFFFAOYSA-N
- CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O
MolClass #155850
AWMFUEJKWXESNL-UHFFFAOYSA-N
- CCC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C
MolClass #155851
PQCRZWCSVWBYSC-UHFFFAOYSA-N
- CC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(OC(C)=O)CCC12
MolClass #155852
VQHQLBARMFAKSV-UHFFFAOYSA-N
- CC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CCC12
MolClass #155853
KDPQTPZDVJHMET-UHFFFAOYSA-N
- CC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C
MolClass #155854
QAHOQNJVHDHYRN-UHFFFAOYSA-N
- CC12CCC3c4ccc(OS(=O)(=O)[O-])cc4CCC3C1CCC2O.[Na+]
MolClass #155855
LMJQCTISQYSLPF-UHFFFAOYSA-M
- CS(=O)(=O)CCCCN=C=S
MolClass #155856
WNCZPWWLBZOFJL-UHFFFAOYSA-N
- Oc1cccc2OC(=CC(=O)c12)c1ccccc1
MolClass #155857
IYBLVRRCNVHZQJ-UHFFFAOYSA-N
- CC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC(C)C1OC1OC(CO)C(O)C(O)C1O
MolClass #155858
JAYAGJDXJIDEKI-UHFFFAOYSA-N
- COC1CC(OC(C)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(CC32O)OC(C)=O)C2COC(=O)C=2)C1
MolClass #155859
JLPDBLFIVFSOCC-UHFFFAOYSA-N
- CC1=CCCC(C)=CCC(C)(C)C=CC1
MolClass #155860
FAMPSKZZVDUYOS-UHFFFAOYSA-N
- O=S(=O)([O-])CCS.[Na+]
MolClass #155861
XOGTZOOQQBDUSI-UHFFFAOYSA-M
- O=C([O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+]
MolClass #155862
DFHAXXVZCFXGOQ-UHFFFAOYSA-K
- COC(=O)C1(C)CCCC2(C)c3ccc(C(C)C)cc3C(=O)CC12
MolClass #155863
URPBIQPJABGDJD-UHFFFAOYSA-N
- NCC1CCC(C(=O)O)CC1
MolClass #155864
GYDJEQRTZSCIOI-UHFFFAOYSA-N
- Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(OC=O)c3ccccc3)C2SC1.[Na+]
MolClass #155865
ICZOIXFFVKYXOM-UHFFFAOYSA-M
- CS(=O)(=O)[O-].C[n+]1ccccc1C=NO
MolClass #155866
WWZYJJGFUIAWNW-UHFFFAOYSA-N
- O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12
MolClass #155867
CZTQZXZIADLWOZ-UHFFFAOYSA-N
- O=C(O)c1nc2cc(Cl)c(Cl)cc2nc1O
MolClass #155868
LWFDMVFVKWWYFN-UHFFFAOYSA-N
- CC(C)CC(NC(=O)OCC1c2ccccc2c2ccccc12)C(O)=O
MolClass #155869
CBPJQFCAFFNICX-UHFFFAOYSA-N
- N=C1NCCN1CC(=O)O
MolClass #155870
AMHZIUVRYRVYBA-UHFFFAOYSA-N
- [ClH-].CC(=O)OC(CC(O)=O)[N+](C)(C)C
MolClass #155871
HCTFNEBLXMGLGH-UHFFFAOYSA-O
- OC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)C=Cc1ccc(O)c(O)c1
MolClass #155872
DOUMFZQKYFQNTF-UHFFFAOYSA-N
- N#CC(=Cc1cccc(O)c1)C(=O)O
MolClass #155873
HPLNTJVXWMJLNJ-UHFFFAOYSA-N
- CC(=O)O.Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
MolClass #155874
NIOHNDKHQHVLKA-UHFFFAOYSA-N
- N.N.O=C1[O][Pt][O]C(=O)C12CCC2
MolClass #155875
OLESAACUTLOWQZ-UHFFFAOYSA-L
- CNNC.Cl
MolClass #155876
RYFKTZXULZNOCC-UHFFFAOYSA-N
- CSCCC(NC=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)O
MolClass #155877
PRQROPMIIGLWRP-UHFFFAOYSA-N
- COc1ccc(C2C(=O)c3ccccc3C2=O)cc1
MolClass #155878
XRCFXMGQEVUZFC-UHFFFAOYSA-N
- CC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(F)(F)F)C(C)C)C(O)=O
MolClass #155879
SAVSLMGBKQKUAV-UHFFFAOYSA-N
- NC(CCC(=O)NC(CCSC(CC(O)=O)C(O)=O)C(=O)NCC(O)=O)C(O)=O
MolClass #155880
RAVJTVCBLBWCKV-UHFFFAOYSA-N
- COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3
MolClass #155881
BBFQZRXNYIEMAW-UHFFFAOYSA-N
- CC(C=CC=C(C)C=CC1=C(C)C(=O)C(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(O)CC1(C)C
MolClass #155882
MQZIGYBFDRPAKN-UHFFFAOYSA-N
- N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1
MolClass #155883
XUCIJNAGGSZNQT-UHFFFAOYSA-N
- C=CC(C)(O)CCC=C(C)CCC=C(C)C
MolClass #155884
FQTLCLSUCSAZDY-UHFFFAOYSA-N
- OCc1ccccc1OC1OC(CO)C(O)C(O)C1O
MolClass #155885
NGFMICBWJRZIBI-UHFFFAOYSA-N
- COC1C(O)C(O)C(O)C(O)C1O
MolClass #155886
DSCFFEYYQKSRSV-UHFFFAOYSA-N
- N=C(NCCCC(N)C(=O)O)NC(CCC(=O)O)C(=O)O
MolClass #155887
BZUMXZRZGXIMHD-UHFFFAOYSA-N
- C[N+](C)(C)CC(=O)[O-].Cl
MolClass #155888
HOPSCVCBEOCPJZ-UHFFFAOYSA-N
- NC(=O)c1ccc([N+](=O)[O-])cc1Cl
MolClass #155889
GFGSZUNNBQXGMK-UHFFFAOYSA-N
- Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
MolClass #155890
ZEFNOZRLAWVAQF-UHFFFAOYSA-N
- NCC(O)CC(=O)O
MolClass #155891
YQGDEPYYFWUPGO-UHFFFAOYSA-N
- OC(=O)C1Oc2ccccc2C(=O)C=1
MolClass #155892
RVMGXWBCQGAWBR-UHFFFAOYSA-N
- CC(=O)NCCCCCC(=O)O
MolClass #155893
WDSCBUNMANHPFH-UHFFFAOYSA-N
- CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1.Cl
MolClass #155894
LKPINBXAWIMZCG-UHFFFAOYSA-N
- CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O.Cl
MolClass #155895
IBBLRJGOOANPTQ-UHFFFAOYSA-N
- CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1.Cl
MolClass #155896
UCDKONUHZNTQPY-UHFFFAOYSA-N
- Cl.COc1ccc(CN(CCN(C)C)c2ncccn2)cc1
MolClass #155897
HRYJPHOTGFERGT-UHFFFAOYSA-N
- CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1
MolClass #155898
OTVAEFIXJLOWRX-UHFFFAOYSA-N
- C(=CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cc1ccccc1
MolClass #155899
SSKFWBSXNIWCBH-UHFFFAOYSA-N
- CC(=O)NC1SCCC1=O
MolClass #155900
XZPSMGBHBUQFHR-UHFFFAOYSA-N
- CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1
MolClass #155901
HQVZOORKDNCGCK-UHFFFAOYSA-N
- CC(CNCCc1ccc(O)c(O)c1)Cc1cccc(O)c1.Cl
MolClass #155902
KIJPEPDIWFEFJU-UHFFFAOYSA-N
- CCCCCC(O)C1C(=O)OC(C)C(O)C=CC=CC=CC=CC=C(C)C(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC1O
MolClass #155903
IMQSIXYSKPIGPD-UHFFFAOYSA-N
- COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O
MolClass #155904
GZSOSUNBTXMUFQ-UHFFFAOYSA-N
- N=C1C=CC(=C(c2cccc(N)c2)c2cccc(N)c2)C=C1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
MolClass #155905
OILMTGAXBCPFHL-UHFFFAOYSA-N
- CNC(C)(C)Cc1ccccc1.O=S(=O)(O)O
MolClass #155906
NZKLHVGUPFNBFD-UHFFFAOYSA-N
- CC(N)C(O)c1cccc(O)c1.O=C(O)C(O)C(O)C(=O)O
MolClass #155907
VENXSELNXQXCNT-UHFFFAOYSA-N
- CC(=O)OCC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3C(O)CC21C
MolClass #155908
PLBHSZGDDKCEHR-UHFFFAOYSA-N
- COc1cc(NS(C)(=O)=O)ccc1Cc1c2ccccc2nc2ccccc12
MolClass #155909
JRNUZHHDXNSOMO-UHFFFAOYSA-N
- CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
MolClass #155910
BMCQMVFGOVHVNG-UHFFFAOYSA-N
- OCCSCCO
MolClass #155911
YODZTKMDCQEPHD-UHFFFAOYSA-N
- OC(=O)C=CC(O)=O.C1CN(CCN1)c1ccc2ccccc2n1
MolClass #155912
QYJJDHZHSCTBII-UHFFFAOYSA-N
- COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O
MolClass #155913
ACTOXUHEUCPTEW-UHFFFAOYSA-N
- CC(=O)Oc1cccc(O)c1
MolClass #155914
ZZPKZRHERLGEKA-UHFFFAOYSA-N
- O=C(O)C=CC(=O)O.O=C1CCCN1CC#CCN1CCCC1
MolClass #155915
MJGFRCJYQMJRJH-UHFFFAOYSA-N
- CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
MolClass #155916
OPVPGKGADVGKTG-UHFFFAOYSA-N
- Cl.FC(F)(F)c1cccc(N2CCNCC2)c1
MolClass #155917
DGNLGWJZZZOYPT-UHFFFAOYSA-N
- Cl.N=C(N)NC(=N)Nc1ccccc1
MolClass #155918
FHUDRDSKZQDCBC-UHFFFAOYSA-N
- COc1cc(C(=O)OC2CCC3(C)C4CCC5C6(O)CC(O)C7(O)C(CN8CC(C)CCC8C7(C)O)C6(O)CC53OC24O)cc(OC)c1OC
MolClass #155919
FBHLLEDFRJCBDS-UHFFFAOYSA-N
- [Na+].[O-]S(=O)(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C3CCC2=O)C1
MolClass #155920
CZADSKBJSXZLIB-UHFFFAOYSA-M
- COC(=O)C(N1CCc2sccc2C1)c1ccccc1Cl.OS(O)(=O)=O
MolClass #155921
FDEODCTUSIWGLK-UHFFFAOYSA-N
- COC1CC(OC2C(C)=CCC3CC(CC4(CCC(C)C(C5CCCCC5)O4)O3)OC(=O)C3C=C(C)CC4OCC(=CC=CC2C)C43O)OC(C)C1O
MolClass #155922
LNASWLBIATYITH-UHFFFAOYSA-N
- [Ca+2].[O-]C(=O)CC(O)CC(O)CCn1c(C(C)C)c(C(=O)c2ccccc2)c(c2ccccc2)c1c1ccc(F)cc1
MolClass #155923
WOKULUNCKCOMPU-UHFFFAOYSA-M
- COc1ccc2cc(C(C)CO)ccc2c1
MolClass #155924
LTRANDSQVZFZDG-UHFFFAOYSA-N
- CC=C(C)C(=O)OC1CC(OC(C)=O)C2(C(=O)OC)COC3C2C12COC(O)(C(=O)OC)C2C(C)(C12OC1(C)C1CC2OC2OC=CC21O)C3O
MolClass #155925
FTNJWQUOZFUQQJ-UHFFFAOYSA-N
- CC(=O)OCC(=O)C12OC3(CCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
MolClass #155926
ILKJAFIWWBXGDU-UHFFFAOYSA-N
- [IH-].Cc1oc(C[N+](C)(C)C)cc1
MolClass #155927
GVVPUULVCNFATN-UHFFFAOYSA-N
- Cc1ccsc1C=CC1=NCCCN1C.O=C(O)CC(O)(CC(=O)O)C(=O)O
MolClass #155928
OLOCXIJVDIVAHH-UHFFFAOYSA-N
- CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl
MolClass #155929
WXAYTPABEADAAB-UHFFFAOYSA-N
- COC1CC(CCC1O)C=C(C)C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(C(CC(C)CC(C)=CC(CC=C)C(=O)CC(O)C1C)OC)C(CC2C)OC
MolClass #155930
QJJXYPPXXYFBGM-UHFFFAOYSA-N
- CON.Cl
MolClass #155931
XNXVOSBNFZWHBV-UHFFFAOYSA-N
- CC(=O)OCC1(O)CC23CCC4c5ccoc5CCC4(C)C2CCC1C3
MolClass #155932
PTGGVIKFNQSFBY-UHFFFAOYSA-N
- OCC=Cc1ccc(O)c(O)c1
MolClass #155933
ZCKDCRKBURQZPT-UHFFFAOYSA-N
- CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O
MolClass #155934
HULMNSIAKWANQO-UHFFFAOYSA-N
- COc1ccc(-c2oc3cc(OC4OC(CO)C(O)C(O)C4O)c(OC)c(O)c3c(=O)c2OC)cc1O
MolClass #155935
GGMCFLXPZMBJMV-UHFFFAOYSA-N
- CC(C)c1ccc2c(c1O)CCC1C3=C(CCC21C)C(=O)OC3
MolClass #155936
KPXIBWGPZSPABK-UHFFFAOYSA-N
- COC1CC(CCC1O)CC(C)C1CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C(C)C(CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O1)OC
MolClass #155937
QFJCIRLUMZQUOT-UHFFFAOYSA-N
- CC(=O)C(CC(O)=O)=Cc1ccccc1
MolClass #155938
BNQYXFAVUMPZFG-UHFFFAOYSA-N