Molecule card · MolClass #31935
4250931
4250931: 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
- 4250931Antifungal Pump Inhibitors · compound_name4250931Mitochondrial Fusion · compound_name
- MolClass ID
- 31935
- InChIKey
- QZZMMQOWOHYVHE-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)Oc1ccccc1C3CC(Nc2ncnn23)c4ccc(Br)s4
- Standard InChI
- InChI=1S/C16H13BrF2N4OS/c17-14-6-5-13(25-14)10-7-11(23-16(22-10)20-8-21-23)9-3-1-2-4-12(9)24-15(18)19/h1-6,8,10-11,15H,7H2,(H,20,21,22)
- Stored Murcko scaffold
- n1cnn2c1NC(c3sccc3)CC2c4ccccc4
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.
- 4241461#44339
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 427.268 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.83
- 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 · 4250931
Mitochondrial Fusion
Dataset #19 · 4250931