Molecule card · MolClass #24656
3232-0443
3232-0443: 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
- 3232-0443Compound aggregation · compound_name
- MolClass ID
- 24656
- InChIKey
- AJPDOANEIRXSQK-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)Nc2nc(nc1ccccc12)c3ccccc3
- Standard InChI
- InChI=1S/C17H17N3/c1-12(2)18-17-14-10-6-7-11-15(14)19-16(20-17)13-8-4-3-5-9-13/h3-12H,1-2H3,(H,18,19,20)
- Stored Murcko scaffold
- n1cc2ccccc2nc1-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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.37
- 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 · 3232-0443