Molecule card · MolClass #24897
2595-1257
2595-1257: 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
- 2595-1257Compound aggregation · compound_name
- MolClass ID
- 24897
- InChIKey
- VUJFULRJRZLXJB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCN1C(=O)c2cccc(c2(C1(=O)))[N+](=O)[O-])Nc3ccccc3
- Standard InChI
- InChI=1S/C17H13N3O5/c21-14(18-11-5-2-1-3-6-11)9-10-19-16(22)12-7-4-8-13(20(24)25)15(12)17(19)23/h1-8H,9-10H2,(H,18,21)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]CCn2cc3ccccc3c2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.922
- 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 · 2595-1257