Molecule card · MolClass #33594
17401657
17401657: 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
- 17401657Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33594
- InChIKey
- WFYVTFACCADNKN-QPJJXVBHSA-N
- Canonical SMILES
- Nc1cc(O)nc(n1)SCC=Cc2ccccc2
- Standard InChI
- InChI=1S/C13H13N3OS/c14-11-9-12(17)16-13(15-11)18-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2,(H3,14,15,16,17)/b7-4+
- Stored Murcko scaffold
- n1cccnc1SCC=Cc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.84
- 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 · 17401657