Molecule card · MolClass #33455
24783929
24783929: 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
- 24783929Antifungal Pump Inhibitors · compound_name24783929Mitochondrial Fusion · compound_name
- MolClass ID
- 33455
- InChIKey
- JVUIIZYAJVJVIZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccccc1(F))C2=COC(=O)C(=C2)Br
- Standard InChI
- InChI=1S/C12H7BrFNO3/c13-8-5-7(6-18-12(8)17)11(16)15-10-4-2-1-3-9(10)14/h1-6H,(H,15,16)
- Stored Murcko scaffold
- O1[CH]C=CC(=C1)[CH]Nc2ccccc2
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.
- 22401262#44533
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.091 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.221
- 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 · 24783929
Mitochondrial Fusion
Dataset #19 · 24783929