Molecule card · MolClass #5073
110-88-3
110-88-3: 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
- 5073
- InChIKey
- BGJSXRVXTHVRSN-UHFFFAOYSA-N
- Canonical SMILES
- C1OCOCO1
- Standard InChI
- InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2
- Stored Murcko scaffold
- O1COCOC1
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.
- 1129-52-8#5326
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
- 27.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 90.078 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.159
- 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 · 110-88-3
Ames Categorization
Dataset #6 · 110-88-3