Molecule card · MolClass #33757
14735544
14735544: 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
- 14735544Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33757
- InChIKey
- LQMPTKPUTGMKAX-AWQFTUOYSA-N
- Canonical SMILES
- Fc3ccc(cc3(C=Nn1cnnc1SCc2ccccc2))Cl
- Standard InChI
- InChI=1S/C16H12ClFN4S/c17-14-6-7-15(18)13(8-14)9-20-22-11-19-21-16(22)23-10-12-4-2-1-3-5-12/h1-9,11H,10H2/b20-9+
- Stored Murcko scaffold
- n1nc(SCc2ccccc2)n(N=Cc3ccccc3)c1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.811 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.957
- 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 · 14735544