Molecule card · MolClass #25370
103215039
103215039: 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
- 103215039Liver Toxcicity · compound_name
- MolClass ID
- 25370
- InChIKey
- BMVHQCIUHDHGLN-UHFFFAOYSA-N
- Canonical SMILES
- CC4=CNC(NCCCN(C)C)=C3C4(=Nc2ccc1cc(O)ccc1c23)
- Standard InChI
- InChI=1S/C21H24N4O/c1-13-12-23-21(22-9-4-10-25(2)3)19-18-16-7-6-15(26)11-14(16)5-8-17(18)24-20(13)19/h5-8,11-12,22-23,26H,4,9-10H2,1-3H3
- Stored Murcko scaffold
- N1=C2C=CNC=C2c3c1ccc4ccccc43
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.317
- 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 · 103215039