Molecule card · MolClass #25277
103397964
103397964: 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
- 103397964Liver Toxcicity · compound_name
- MolClass ID
- 25277
- InChIKey
- HPHUVLMMVZITSG-LURJTMIESA-N
- Canonical SMILES
- CCC(C(N)=O)N1CCCC1(=O)
- Standard InChI
- InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1
- Stored Murcko scaffold
- [N]1[CH]CCC1
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 00328#97
- LOPAC 01109#860
- LOPAC 01142#876
- LOPAC 00220#881
- 872-50-4#2746
- 9003-39-8#6975
- HMDB00805#23951
- 14735645#41731
- 24802782#46827
- 24802787#46838
- 852134#47313
- [IH-].C[N+](C)(C)CC#CCN1CCCC1=O#153691
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 170.209 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.632
- 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 · 103397964