Molecule card · MolClass #25042
2192-1322
2192-1322: 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
- 2192-1322Compound aggregation · compound_name
- MolClass ID
- 25042
- InChIKey
- DINWNLJUKNROJF-AUWJEWJLSA-N
- Canonical SMILES
- O=C2OC(=NC2(=Cc1ccc(cc1)Br))c3cc(ccc3Cl)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H8BrClN2O4/c17-10-3-1-9(2-4-10)7-14-16(21)24-15(19-14)12-8-11(20(22)23)5-6-13(12)18/h1-8H/b14-7-
- Stored Murcko scaffold
- N=1C([CH]OC1c2ccccc2)=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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.603 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.09
- 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 · 2192-1322