Molecule card · MolClass #26104
24821735
24821735: 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
- 24821735Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26104
- InChIKey
- OBFUZHNNQTTYHS-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C)(CN2C(=O)c1ccccc1C2(C)S3)
- Standard InChI
- InChI=1S/C13H15NOS/c1-12(2)8-14-11(15)9-6-4-5-7-10(9)13(14,3)16-12/h4-7H,8H2,1-3H3
- Stored Murcko scaffold
- S1CCN2[CH]c3ccccc3C12
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.
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 233.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.565
- 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 · 24821735