Molecule card · MolClass #33328
22405881
22405881: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 22405881Antifungal Pump Inhibitors · compound_name22405881Mitochondrial Fusion · compound_name
- MolClass ID
- 33328
- InChIKey
- BBRDFJMWTKZYHB-UHFFFAOYSA-O
- Canonical SMILES
- CC(C(=O)c1ccc(cc1)Br)[n+]2cccc(c2)NC(=O)c3ccccc3
- Standard InChI
- InChI=1S/C21H17BrN2O2/c1-15(20(25)16-9-11-18(22)12-10-16)24-13-5-8-19(14-24)23-21(26)17-6-3-2-4-7-17/h2-15H,1H3/p+1
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Nc2ccc[n+](c2)C[CH]c3ccccc3
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
- 3
- 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
- 50.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.574
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 22405881
Mitochondrial Fusion
Dataset #19 · 22405881