Molecule card · MolClass #7204
62902-12-9
62902-12-9: 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
- MolClass ID
- 7204
- InChIKey
- ZXXVPFQJGQXING-UHFFFAOYSA-N
- Canonical SMILES
- CNc1ccc(cc1)C(=C2C=CC(C=C2)=NC)c3ccc(cc3)N(C)C
- Standard InChI
- InChI=1S/C23H25N3/c1-24-20-11-5-17(6-12-20)23(18-7-13-21(25-2)14-8-18)19-9-15-22(16-10-19)26(3)4/h5-16,24H,1-4H3
- Stored Murcko scaffold
- c1ccc(cc1)C(=C2C=C[CH]C=C2)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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 27.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.466 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.797
- 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.
Toxicity Benchmark
Dataset #5 · 62902-12-9