Molecule card · MolClass #24895
2081-1698
2081-1698: 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
- Imported compound names
- 2081-1698Compound aggregation · compound_name
- MolClass ID
- 24895
- InChIKey
- GMDLNQKNDFFWBU-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)NC(=O)c2ccc(o2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C12H10N2O5/c1-18-9-4-2-8(3-5-9)13-12(15)10-6-7-11(19-10)14(16)17/h2-7H,1H3,(H,13,15)
- Stored Murcko scaffold
- o1cccc1[CH]Nc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.219 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.672
- 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.
Compound aggregation
Dataset #16 · 2081-1698