Molecule card · MolClass #25080
123089867
123089867: 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
- 123089867Liver Toxcicity · compound_name
- MolClass ID
- 25080
- InChIKey
- Not recorded
- Canonical SMILES
- CCCCCCCCCC=CC=CC(=O)CCC(=O)NC3C(O)C(O)C(Nc2ncnc1nc[nH]c12)OC3(C(O)CO)
- Standard InChI
- null
- Stored Murcko scaffold
- n1cnc(NC2OCCCC2)c3[nH]cnc13
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
- 12
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 7
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 19
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 202.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 588.697 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.054
- 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 · 123089867