Molecule card · MolClass #33479
26660202
26660202: 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
- 26660202Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33479
- InChIKey
- UFKSQDPVIFTYEC-UHFFFAOYSA-N
- Canonical SMILES
- CCCc1cc(O)n(n1)c3nc2ccccc2s3
- Standard InChI
- InChI=1S/C13H13N3OS/c1-2-5-9-8-12(17)16(15-9)13-14-10-6-3-4-7-11(10)18-13/h3-4,6-8,17H,2,5H2,1H3
- Stored Murcko scaffold
- n1cccn1-c2nc3ccccc3s2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.161
- 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 · 26660202