Molecule card · MolClass #5973
70403-81-5
70403-81-5: 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
- 5973
- InChIKey
- HGJOQONKWSVYMB-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2c(c1)C(=O)c4nccc3cc(OC)c(OC)c2c34
- Standard InChI
- InChI=1S/C19H15NO4/c1-22-11-4-5-12-13(9-11)18(21)17-15-10(6-7-20-17)8-14(23-2)19(24-3)16(12)15/h4-9H,1-3H3
- Stored Murcko scaffold
- n1ccc2cccc3c4ccccc4cc1c23
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.
- 15444-20-9#3913
- 15562-42-2#4226
- 97662#11198
- 22405470#40134
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
- 57.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.074
- 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 · 70403-81-5
Ames Categorization
Dataset #6 · 70403-81-5