Molecule card · MolClass #24782
C066-0319
C066-0319: 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
- C066-0319Compound aggregation · compound_name
- MolClass ID
- 24782
- InChIKey
- HOFZDXAMUOFFJX-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)NC(=O)c3cnc(c2ccccc23)N4CCN(CC4)c5ncccn5
- Standard InChI
- InChI=1S/C25H24N6O2/c1-33-19-7-4-6-18(16-19)29-24(32)22-17-28-23(21-9-3-2-8-20(21)22)30-12-14-31(15-13-30)25-26-10-5-11-27-25/h2-11,16-17H,12-15H2,1H3,(H,29,32)
- Stored Murcko scaffold
- n1cccnc1N2CCN(c3ncc([CH]Nc4ccccc4)c5ccccc35)CC2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 440.498 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.345
- 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 · C066-0319