Molecule card · MolClass #25407
103188221
103188221: 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
- 103188221Liver Toxcicity · compound_name
- MolClass ID
- 25407
- InChIKey
- VRBKIVRKKCLPHA-UHFFFAOYSA-N
- Canonical SMILES
- CCC4=NN(CCCN1CCN(CC1)c2cccc(c2)Cl)C(=O)N4(CCOc3ccccc3)
- Standard InChI
- InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3
- Stored Murcko scaffold
- N1=CN([CH]N1CCCN2CCN(c3ccccc3)CC2)CCOc4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 470.008 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.849
- 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 · 103188221