Molecule card · MolClass #27538
3716342
3716342: 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
- 3716342Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27538
- InChIKey
- BHEIUYHATDSKHL-UHFFFAOYSA-N
- Canonical SMILES
- C1CCn3c(C1)ncc3(c2cccs2)
- Standard InChI
- InChI=1S/C11H12N2S/c1-2-6-13-9(8-12-11(13)5-1)10-4-3-7-14-10/h3-4,7-8H,1-2,5-6H2
- Stored Murcko scaffold
- n1cc(-c2sccc2)n3c1CCCC3
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
- 46.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 204.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.629
- 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 · 3716342