Molecule card · MolClass #30739
14726193
14726193: 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
- 14726193Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30739
- InChIKey
- HFQWXVVHHPYILW-UHFFFAOYSA-N
- Canonical SMILES
- O=C2c3c(csc3(N=CN2(c1ccccc1)))c4cccs4
- Standard InChI
- InChI=1S/C16H10N2OS2/c19-16-14-12(13-7-4-8-20-13)9-21-15(14)17-10-18(16)11-5-2-1-3-6-11/h1-10H
- Stored Murcko scaffold
- N1=CN([CH]c2c1scc2-c3sccc3)c4ccccc4
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.
- 1625434#16475
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.985
- 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 · 14726193