Molecule card · MolClass #5123
4426-50-0
4426-50-0: 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
- MolClass ID
- 5123
- InChIKey
- KLXMOOWASHTDLR-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCOS(=O)(=O)O1
- Standard InChI
- InChI=1S/C4H8O4S/c1-4-2-3-7-9(5,6)8-4/h4H,2-3H2,1H3
- Stored Murcko scaffold
- O1SOCCC1
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.
- 1073-05-8#5596
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 60.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 152.17 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.22
- 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 · 4426-50-0