Molecule card · MolClass #25916
22400882
22400882: 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
- 22400882Antifungal Pump Inhibitors · compound_name22400882Mitochondrial Fusion · compound_name
- MolClass ID
- 25916
- InChIKey
- FLIVZDHPXLXDIL-ACCUITESSA-N
- Canonical SMILES
- ON=C2C1C3CC4C1C5C2C3C4C5Br
- Standard InChI
- InChI=1S/C11H12BrNO/c12-10-6-2-1-3-4(6)9-8(10)5(2)7(3)11(9)13-14/h2-10,14H,1H2/b13-11+
- Stored Murcko scaffold
- [CH]1C2C3CC4C5CC(C1C35)C24
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.123 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.716
- 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 · 22400882
Mitochondrial Fusion
Dataset #19 · 22400882