Molecule card · MolClass #33816
14732495
14732495: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14732495Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33816
- InChIKey
- NYNPVVSUYSENHW-UHFFFAOYSA-N
- Canonical SMILES
- Fc1ccccc1N3CC(c2ccccc2)C(=N3)c4cccs4
- Standard InChI
- InChI=1S/C19H15FN2S/c20-16-9-4-5-10-17(16)22-13-15(14-7-2-1-3-8-14)19(21-22)18-11-6-12-23-18/h1-12,15H,13H2
- Stored Murcko scaffold
- N1=C(c2sccc2)C(c3ccccc3)CN1c4ccccc4
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.
- 14740316#51500
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 43.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.489
- 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 · 14732495