Molecule card · MolClass #32497
47195359
47195359: 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
- 47195359Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32497
- InChIKey
- GLVTXPPAWNTQFP-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C3NCCc2c1ccccc1sc23
- Standard InChI
- InChI=1S/C14H17NS/c1-9(2)13-14-11(7-8-15-13)10-5-3-4-6-12(10)16-14/h3-6,9,13,15H,7-8H2,1-2H3
- Stored Murcko scaffold
- s1c2ccccc2c3c1CNCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.112
- 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 · 47195359