Molecule card · MolClass #8411
105052-38-8
105052-38-8: 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
- 8411
- InChIKey
- GGXRZUFEHAUOEV-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])C1=Cc3cccc2cccc(O1)c23
- Standard InChI
- InChI=1S/C12H7NO3/c14-13(15)11-7-9-5-1-3-8-4-2-6-10(16-11)12(8)9/h1-7H
- 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.
- 105052-39-9#8522
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 213.189 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.395
- 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 · 105052-38-8