Molecule card · MolClass #25452
103165909
103165909: 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
- 103165909Liver Toxcicity · compound_name
- MolClass ID
- 25452
- InChIKey
- UORJNBVJVRLXMQ-UHFFFAOYSA-N
- Canonical SMILES
- C=CCC1(C(C)C)(C(=O)NC(=O)NC1(=O))
- Standard InChI
- InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)
- Stored Murcko scaffold
- [CH]1N[CH]C[CH]N1
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.
- 3237-50-1#6431
- Amobarbital#9104
- Pentobarbital#9178
- Thiopental#9305
- 1913274#11312
- 1913278#11356
- 1913280#11386
- 1030416#15841
- 103556885#25225
- 103166017#25449
- 103165918#25451
- 103165760#25455
- O=C1CC(=O)NC(=S)N1#152010
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 210.23 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.144
- 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 · 103165909