Molecule card · MolClass #35355
14719041
14719041: 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
- 14719041Antifungal Pump Inhibitors · compound_name14719041Mitochondrial Fusion · compound_name
- MolClass ID
- 35355
- InChIKey
- BQJJHBGYVBPLIR-UHFFFAOYSA-N
- Canonical SMILES
- Fc1ccc(cc1)c3csc2[n+]3(CCS2)
- Standard InChI
- InChI=1S/C11H9FNS2/c12-9-3-1-8(2-4-9)10-7-15-11-13(10)5-6-14-11/h1-4,7H,5-6H2/q+1
- Stored Murcko scaffold
- s1cc(-c2ccccc2)[n+]3c1SCC3
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.
- 14736418#51564
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.077
- 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 · 14719041
Mitochondrial Fusion
Dataset #19 · 14719041