Molecule card · MolClass #2844
108-30-5
108-30-5: 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
- 2844
- InChIKey
- RINCXYDBBGOEEQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CCC(=O)O1
- Standard InChI
- InChI=1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2
- Stored Murcko scaffold
- O1[CH]CC[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.
- NOCAS_M461#3978
- NOCAS_M441#7244
- 19780-11-1#8178
- 25377-73-5#8354
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 43.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 100.073 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.439
- 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 · 108-30-5
Ames Categorization
Dataset #6 · 108-30-5