Molecule card · MolClass #24353
1630-1125
1630-1125: 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
- 1630-1125Compound aggregation · compound_name
- MolClass ID
- 24353
- InChIKey
- KOFRKMPTJWTECN-UHFFFAOYSA-N
- Canonical SMILES
- CC=2NC(=O)NC(c1cccc(c1)[N+](=O)[O-])C=2C(=O)OCc3ccccc3
- Standard InChI
- InChI=1S/C19H17N3O5/c1-12-16(18(23)27-11-13-6-3-2-4-7-13)17(21-19(24)20-12)14-8-5-9-15(10-14)22(25)26/h2-10,17H,11H2,1H3,(H2,20,21,24)
- Stored Murcko scaffold
- O([CH]C1=CN[CH]NC1c2ccccc2)Cc3ccccc3
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.
- 1917672#13047
- COc1ccc(COC(=O)C2C(NC(=O)NC=2C)c2ccccc2)cc1#152329
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.41
- 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 · 1630-1125