Molecule card · MolClass #4868
20643-71-4
20643-71-4: 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
- 4868
- InChIKey
- AZJIOEVMDIMLQX-UHFFFAOYSA-N
- Canonical SMILES
- COc2c3ccc(O)cc3(nc1occc12)
- Standard InChI
- InChI=1S/C12H9NO3/c1-15-11-8-3-2-7(14)6-10(8)13-12-9(11)4-5-16-12/h2-6,14H,1H3
- Stored Murcko scaffold
- n1c2occc2cc3ccccc13
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 215.205 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.405
- 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 · 20643-71-4