Molecule card · MolClass #5610
2224-15-9
2224-15-9: 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
- 5610
- InChIKey
- AOBIOSPNXBMOAT-UHFFFAOYSA-N
- Canonical SMILES
- C(COCC1CO1)OCC2CO2
- Standard InChI
- InChI=1S/C8H14O4/c1(9-3-7-5-11-7)2-10-4-8-6-12-8/h7-8H,1-6H2
- Stored Murcko scaffold
- O(CCOCC1OC1)CC2OC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 174.195 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.896
- 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 · 2224-15-9
Ames Categorization
Dataset #6 · 2224-15-9