Molecule card · MolClass #25149
103737203
103737203: 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
- 103737203Liver Toxcicity · compound_name
- MolClass ID
- 25149
- InChIKey
- FSKFPVLPFLJRQB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(=O)C(C)CN2CCCCC2
- Standard InChI
- InChI=1S/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)[CH]CCN2CCCCC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.176
- 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 · 103737203