Molecule card · MolClass #24697
4053-0173
4053-0173: 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
- 4053-0173Compound aggregation · compound_name
- MolClass ID
- 24697
- InChIKey
- UHQVIUXUFNMAQB-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc3OC(c1ccccc1)N4N=C(CC4(c3(c2)))c5ccccc5
- Standard InChI
- InChI=1S/C23H20N2O2/c1-26-18-12-13-22-19(14-18)21-15-20(16-8-4-2-5-9-16)24-25(21)23(27-22)17-10-6-3-7-11-17/h2-14,21,23H,15H2,1H3
- Stored Murcko scaffold
- N1=C(c2ccccc2)CC3c4ccccc4OC(c5ccccc5)N13
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.
- 4111-0016#24529
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 34.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.593
- 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 · 4053-0173