Molecule card · MolClass #6746
90625-53-9
90625-53-9: 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
- 6746
- InChIKey
- OIAPCKZXOTXNDP-UHFFFAOYSA-N
- Canonical SMILES
- COC4=CC(=O)C=CC4(=Nc2c3ccccc3(nc1ccccc12))
- Standard InChI
- InChI=1S/C20H14N2O2/c1-24-19-12-13(23)10-11-18(19)22-20-14-6-2-4-8-16(14)21-17-9-5-3-7-15(17)20/h2-12H,1H3
- Stored Murcko scaffold
- n1c2ccccc2c(N=C3C=C[CH]C=C3)c4ccccc14
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.128
- 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 · 90625-53-9