Molecule card · MolClass #28063
49713985
49713985: 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
- 49713985Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28063
- InChIKey
- VCQQLGZLWKILHW-IHRRRGAJSA-N
- Canonical SMILES
- O=S2(=O)(C4CC3C=CC4(CN2(Cc1ccc(F)cc1))(O3))
- Standard InChI
- InChI=1S/C14H14FNO3S/c15-11-3-1-10(2-4-11)8-16-9-14-6-5-12(19-14)7-13(14)20(16,17)18/h1-6,12-13H,7-9H2/t12-,13-,14-/m0/s1
- Stored Murcko scaffold
- O1C2C=CC13CN(SC3C2)Cc4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.368
- 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 · 49713985