Molecule card · MolClass #34374
49670538
49670538: 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
- 49670538Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34374
- InChIKey
- WKFMVHDIGGPGSE-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1c(cc(nc1SCC(=O)O)c2cccs2)c3ccccc3
- Standard InChI
- InChI=1S/C18H12N2O2S2/c19-10-14-13(12-5-2-1-3-6-12)9-15(16-7-4-8-23-16)20-18(14)24-11-17(21)22/h1-9H,11H2,(H,21,22)
- Stored Murcko scaffold
- n1ccc(cc1-c2sccc2)-c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.433 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.472
- 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 · 49670538