Molecule card · MolClass #18500
1032161
1032161: 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
- 18500
- InChIKey
- POWZYXIYDYGNMD-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCOC(O1)c2cccc(c2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C11H13NO4/c1-8-5-6-15-11(16-8)9-3-2-4-10(7-9)12(13)14/h2-4,7-8,11H,5-6H2,1H3
- Stored Murcko scaffold
- O1CCCOC1c2ccccc2
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.
- 24811241#34646
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 223.226 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.876
- 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 · 1032161