Molecule card · MolClass #26248
851876
851876: 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
- 851876Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26248
- InChIKey
- NCUAKUWJWFYWMG-UHFFFAOYSA-N
- Canonical SMILES
- N=C1N=C(SCCC(=O)O)SS1
- Standard InChI
- InChI=1S/C5H6N2O2S3/c6-4-7-5(12-11-4)10-2-1-3(8)9/h6H,1-2H2,(H,8,9)
- Stored Murcko scaffold
- N1=CSS[CH]1
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.
- 14729219#26771
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 149.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 222.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.523
- 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 · 851876