Molecule card · MolClass #27881
24831538
24831538: 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
- 24831538Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27881
- InChIKey
- WMYVPKJGICOILU-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=S)SCc1cn2cccc(C)c2(n1)
- Standard InChI
- InChI=1S/C12H14N2OS2/c1-3-15-12(16)17-8-10-7-14-6-4-5-9(2)11(14)13-10/h4-7H,3,8H2,1-2H3
- Stored Murcko scaffold
- n1ccn2ccccc12
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 83.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.477
- 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 · 24831538