Molecule card · MolClass #8522
105052-39-9
105052-39-9: 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
- 8522
- InChIKey
- DNZYLXTVVJFKQE-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2C=C(Oc3cccc1c23)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H9NO4/c1-17-10-6-5-8-7-12(14(15)16)18-11-4-2-3-9(10)13(8)11/h2-7H,1H3
- Stored Murcko scaffold
- O1C=Cc2cccc3cccc1c23
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.
- 105052-38-8#8411
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- 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
- 61.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.215 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.31
- 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.
Ames Categorization
Dataset #6 · 105052-39-9