Molecule card · MolClass #4374
533-74-4
533-74-4: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 7976210Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 4374
- InChIKey
- QAYICIQNSGETAS-UHFFFAOYSA-N
- Canonical SMILES
- CN1CN(C)C(=S)SC1
- Standard InChI
- InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3
- Stored Murcko scaffold
- [N]1[CH]SCNC1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 162.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.779
- 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.
Toxicity Benchmark
Dataset #5 · 533-74-4
Antifungal Pump Inhibitors
Dataset #18 · 7976210