Molecule card · MolClass #33524
24821999
24821999: 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
- 24821999Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33524
- InChIKey
- NANQLWDUWSXNND-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nc1c(cccc1C(F)(F)F)c2c3(CCS2)
- Standard InChI
- InChI=1S/C13H10F3NS/c1-7-8-5-6-18-12(8)9-3-2-4-10(11(9)17-7)13(14,15)16/h2-4H,5-6H2,1H3
- Stored Murcko scaffold
- n1cc2c(SCC2)c3ccccc13
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
- 1
- 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
- 38.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.287 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.888
- 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 · 24821999