Molecule card · MolClass #7391
17455-21-9
17455-21-9: 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
- 7391
- InChIKey
- IWFZLIOEAYLIQY-UHFFFAOYSA-N
- Canonical SMILES
- C1CCC2OCCOCCOC3CCCCC3(OCCOCCOCCOC2(C1))
- Standard InChI
- InChI=1S/C22H40O7/c1-3-7-21-19(5-1)26-15-11-23-9-10-24-12-16-27-20-6-2-4-8-22(20)29-18-14-25-13-17-28-21/h19-22H,1-18H2
- Stored Murcko scaffold
- O1CCOCCOC2CCCCC2OCCOCCOC3CCCCC3OCC1
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
- 416.55 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.262
- 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 · 17455-21-9