Molecule card · MolClass #4893
524-89-0
524-89-0: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 4893
- InChIKey
- VPNYHHBCMOYPCJ-UHFFFAOYSA-N
- Canonical SMILES
- COc2c4ccoc4(nc1cc3OCOc3(cc12))
- Standard InChI
- InChI=1S/C13H9NO4/c1-15-12-7-2-3-16-13(7)14-9-5-11-10(4-8(9)12)17-6-18-11/h2-5H,6H2,1H3
- Stored Murcko scaffold
- n1c2occc2cc3cc4OCOc4cc13
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.
- 65847-03-2#2956
- 522-06-5#3819
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.215 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.3
- 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 · 524-89-0
Ames Categorization
Dataset #6 · 524-89-0