Molecule card · MolClass #24910
3448-3428
3448-3428: 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
- 3448-3428Compound aggregation · compound_name
- MolClass ID
- 24910
- InChIKey
- BEJOWNALIUYQPQ-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)c2c(nc(n2(CC(=O)c1ccccc1))Cl)N(C)C3(=O)
- Standard InChI
- InChI=1S/C15H13ClN4O3/c1-18-12-11(13(22)19(2)15(18)23)20(14(16)17-12)8-10(21)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
- Stored Murcko scaffold
- n1cnc2ncn(c2c1)C[CH]c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.742 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.84
- 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.
Compound aggregation
Dataset #16 · 3448-3428