Molecule card · MolClass #5326
1129-52-8
1129-52-8: 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
- 5326
- InChIKey
- DZPKGHCUNRKJJO-UHFFFAOYSA-N
- Canonical SMILES
- C(C1OC(CCl)OC(CCl)O1)Cl
- Standard InChI
- InChI=1S/C6H9Cl3O3/c7-1-4-10-5(2-8)12-6(3-9)11-4/h4-6H,1-3H2
- 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.
- 110-88-3#5073
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 27.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 235.493 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.247
- 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 · 1129-52-8