Molecule card · MolClass #24566
8010-8356
8010-8356: 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
- 8010-8356Compound aggregation · compound_name
- MolClass ID
- 24566
- InChIKey
- OHHBZSHUJCYYTJ-UHFFFAOYSA-N
- Canonical SMILES
- COC=1CC2(CN(CCBr)CC(C=1)(C2)[N+](=O)[O-])[N+](=O)[O-]
- Standard InChI
- InChI=1S/C11H16BrN3O5/c1-20-9-4-10(14(16)17)6-11(5-9,15(18)19)8-13(7-10)3-2-12/h4H,2-3,5-8H2,1H3
- Stored Murcko scaffold
- C1=CC2CNCC(C1)C2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.166 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.459
- 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 · 8010-8356