Molecule card · MolClass #25246
103512866
103512866: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 103512866Liver Toxcicity · compound_name
- MolClass ID
- 25246
- InChIKey
- OFVLGDICTFRJMM-WESIUVDSSA-N
- Canonical SMILES
- CN(C)C2C(O)=C(C(N)=O)C(=O)C3(O)(C(O)=C4C(=O)c1c(O)cccc1C(C)(O)C4(CC23))
- Standard InChI
- InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1
- Stored Murcko scaffold
- c1ccc2c(c1)[CH]C3=CC4[CH]C=CCC4CC3C2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- LOPAC 00868#357
- LOPAC 00845#372
- LOPAC 00607#733
- Minocycline hydrochloride#1598
- 2058-46-0#8986
- 64-75-5#9043
- Demeclocycline#9177
- Doxycycline#9184
- Minocycline#9230
- 876#11877
- 103558530#25217
- Cl.CN(C)C1C2CC3C(O)c4c(Cl)ccc(O)c4C(=O)C3=C(O)C2(O)C(=O)C(C(N)=O)=C1O#151913
- Cl.CN(C)C1C2CC3C(=C(O)C2(O)C(=O)C(C(N)=O)=C1O)C(=O)c1c(O)ccc(Cl)c1C3(C)O#151933
- Cl.CC1C2C(O)C3C(N(C)C)C(O)=C(C(N)=O)C(=O)C3(O)C(O)=C2C(=O)c2c(O)cccc12#151936
- Cl.CN(C)C1C2CC3C(=C(O)C2(O)C(=O)C(C(N)=O)=C1O)C(=O)c1c(O)cccc1C3(C)O#151964
- Cl.CN(C)C1C2C(O)C3C(=C(O)C2(O)C(=O)C(C(N)=O)=C1O)C(=O)c1c(O)cccc1C3(C)O#151975
- Cl.CC(C)C1C2CC3Cc4c(ccc(O)c4C(=O)C3=C(O)C2(O)C(=O)C(C(N)=O)=C1O)N(C)C#152007
- CN(C)C1C2CC3C(=C(O)C2(O)C(=O)C(C(=O)NCNC(CCCCN)C(O)=O)=C1O)C(=O)c1c(O)cccc1C3(C)O#155128
- Cl.CN(C)C1C2CC3Cc4c(ccc(O)c4C(=O)C3=C(O)C2(O)C(=O)C(C(N)=O)=C1O)N(C)C#155329
- O.O.CN(C)C1C2C(O)C3C(=C(O)C2(O)C(=O)C(C(N)=O)=C1O)C(=O)c1c(O)cccc1C3(C)O#155332
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 6
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 181.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.219
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Liver Toxcicity
Dataset #17 · 103512866