Molecule card · MolClass #24680
3562-5915
3562-5915: 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
- 3562-5915Compound aggregation · compound_name
- MolClass ID
- 24680
- InChIKey
- YBBQPMFNYFHPEZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C4=Nc2ccccc2C(=O)N4(NCc3ccccc3)
- Standard InChI
- InChI=1S/C22H19N3O2/c1-27-18-13-11-17(12-14-18)21-24-20-10-6-5-9-19(20)22(26)25(21)23-15-16-7-3-2-4-8-16/h2-14,23H,15H2,1H3
- Stored Murcko scaffold
- N=1c2ccccc2[CH]N(NCc3ccccc3)C1c4ccccc4
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.
- 14731964#35290
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.974
- 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 · 3562-5915