Molecule card · MolClass #35363
7974856
7974856: 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
- 7974856Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35363
- InChIKey
- HPHIWARELRGSSC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c1cccc(c1)CN2C(=O)CSC2(=O)
- Standard InChI
- InChI=1S/C11H9NO4S/c13-9-6-17-11(16)12(9)5-7-2-1-3-8(4-7)10(14)15/h1-4H,5-6H2,(H,14,15)
- Stored Murcko scaffold
- S1[CH]N([CH]C1)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.
- 24810854#44456
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.26 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.76
- 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 · 7974856