Molecule card · MolClass #16299
1065743
1065743: 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
- 16299
- InChIKey
- DDORSJSRAREODY-UHFFFAOYSA-N
- Canonical SMILES
- CC2=Nc1ccc(cc1C2(C)(C))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C11H12N2O2/c1-7-11(2,3)9-6-8(13(14)15)4-5-10(9)12-7/h4-6H,1-3H3
- Stored Murcko scaffold
- N1=CCc2ccccc12
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.
- 1640-39-7#5637
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
- 55.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 204.226 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.441
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1065743