Molecule card · MolClass #4584
77-79-2
77-79-2: 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
- MolClass ID
- 4584
- InChIKey
- MBDNRNMVTZADMQ-UHFFFAOYSA-N
- Canonical SMILES
- O=S1(=O)(CC=CC1)
- Standard InChI
- InChI=1S/C4H6O2S/c5-7(6)3-1-2-4-7/h1-2H,3-4H2
- Stored Murcko scaffold
- S1CC=CC1
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.
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
- 42.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 118.155 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.05
- 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 · 77-79-2
Ames Categorization
Dataset #6 · 77-79-2