Molecule card · MolClass #6670
33089-36-0
33089-36-0: 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
- 6670
- InChIKey
- XKEHLMZHBXCJGZ-UHFFFAOYSA-N
- Canonical SMILES
- C1COCCOCCOCCOCCOCCOCCO1
- Standard InChI
- InChI=1S/C14H28O7/c1-2-16-5-6-18-9-10-20-13-14-21-12-11-19-8-7-17-4-3-15-1/h1-14H2
- Stored Murcko scaffold
- O1CCOCCOCCOCCOCCOCCOCC1
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
- 7
- 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
- 64.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.33
- 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 · 33089-36-0
Ames Categorization
Dataset #6 · 33089-36-0