Molecule card · MolClass #31093
24837492
24837492: 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
- 24837492Antifungal Pump Inhibitors · compound_name24837492Mitochondrial Fusion · compound_name
- MolClass ID
- 31093
- InChIKey
- WMNKRROCQZPUEU-UHFFFAOYSA-N
- Canonical SMILES
- Fc4ccccc4(C[n+]3c1cc(ccc1n2CCCCCc23)C(F)(F)F)
- Standard InChI
- InChI=1S/C20H19F4N2/c21-16-7-4-3-6-14(16)13-26-18-12-15(20(22,23)24)9-10-17(18)25-11-5-1-2-8-19(25)26/h3-4,6-7,9-10,12H,1-2,5,8,11,13H2/q+1
- Stored Murcko scaffold
- c1ccc(cc1)C[n+]2c3ccccc3n4c2CCCCC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 8.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.983
- 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 · 24837492
Mitochondrial Fusion
Dataset #19 · 24837492