Molecule card · MolClass #25027
2681-3685
2681-3685: 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
- 2681-3685Compound aggregation · compound_name
- MolClass ID
- 25027
- InChIKey
- ZLNHBETZMJXNRN-ATVHPVEESA-N
- Canonical SMILES
- O=C(Nc1ccccc1Br)C(=Cc2cccc(c2)[N+](=O)[O-])NC(=O)c3cccs3
- Standard InChI
- InChI=1S/C20H14BrN3O4S/c21-15-7-1-2-8-16(15)22-19(25)17(23-20(26)18-9-4-10-29-18)12-13-5-3-6-14(11-13)24(27)28/h1-12H,(H,22,25)(H,23,26)/b17-12-
- Stored Murcko scaffold
- s1cccc1[CH]NC([CH]Nc2ccccc2)=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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 472.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.313
- 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 · 2681-3685