Molecule card · MolClass #25164
103687958
103687958: 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
- 103687958Liver Toxcicity · compound_name
- MolClass ID
- 25164
- InChIKey
- VOVAEUFPROBLAL-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)Nc3ccccc3(C(C)CN2CCCCC2)
- Standard InChI
- InChI=1S/C22H28N2O2/c1-17(16-24-14-6-3-7-15-24)20-8-4-5-9-21(20)23-22(25)18-10-12-19(26-2)13-11-18/h4-5,8-13,17H,3,6-7,14-16H2,1-2H3,(H,23,25)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Nc2ccccc2CCN3CCCCC3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.471 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.974
- 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 · 103687958