Molecule card · MolClass #25128
103770675
103770675: 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
- 103770675Liver Toxcicity · compound_name
- MolClass ID
- 25128
- InChIKey
- Not recorded
- Canonical SMILES
- CCCc5nc(c(C(=O)OCC=1OC(=O)OC=1(C))n5(Cc2ccc(cc2)c4ccccc4(c3nnn[nH]3)))C(C)(C)O
- Standard InChI
- null
- Stored Murcko scaffold
- n1n[nH]c(n1)-c2ccccc2-c3ccc(cc3)Cn4cncc4[CH]OCC=5O[CH]OC5
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
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 154.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 558.586 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.82
- 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 · 103770675