Molecule card · MolClass #31401
50086410
50086410: 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
- 50086410Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31401
- InChIKey
- XFKPGMSDPLVJEY-UHFFFAOYSA-N
- Canonical SMILES
- CCSc1ccc(cn1)C(=N)NOC(=O)c2cccs2
- Standard InChI
- InChI=1S/C13H13N3O2S2/c1-2-19-11-6-5-9(8-15-11)12(14)16-18-13(17)10-4-3-7-20-10/h3-8H,2H2,1H3,(H2,14,16)
- Stored Murcko scaffold
- n1cccc(c1)[CH]NO[CH]c2sccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.944
- 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 · 50086410