Molecule card · MolClass #32078
17408594
17408594: 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
- 17408594Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32078
- InChIKey
- FQHPZUPDCVNHNT-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)CSC3=Nc2c(cc(c1ccccc1)s2)C(=O)N3(N)
- Standard InChI
- InChI=1S/C14H12N4O2S2/c15-11(19)7-21-14-17-12-9(13(20)18(14)16)6-10(22-12)8-4-2-1-3-5-8/h1-6H,7,16H2,(H2,15,19)
- Stored Murcko scaffold
- n1cnc2sc(cc2c1)-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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 155.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.388
- 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 · 17408594