Molecule card · MolClass #25401
103189247
103189247: 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
- 103189247Liver Toxcicity · compound_name
- MolClass ID
- 25401
- InChIKey
- RONZAEMNMFQXRA-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN3C(C1)c4ccccc4(Cc2cccnc23)
- Standard InChI
- InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3
- Stored Murcko scaffold
- n1cccc2c1N3CCNCC3c4ccccc4C2
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.
- Mirtazapine#9349
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 19.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.016
- 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 · 103189247