Molecule card · MolClass #3402
17455-23-1
17455-23-1: 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
- 3402
- InChIKey
- QMLGNDFKJAFKGZ-UHFFFAOYSA-N
- Canonical SMILES
- C1CCC2OCCOCCOCCOC3CCCCC3(OCCOCCOCCOC2(C1))
- Standard InChI
- InChI=1S/C24H44O8/c1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22/h21-24H,1-20H2
- Stored Murcko scaffold
- O1CCOCCOC2CCCCC2OCCOCCOCCOC3CCCCC3OCC1
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
- 8
- 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
- 73.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 460.602 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.072
- 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 · 17455-23-1
Ames Categorization
Dataset #6 · 17455-23-1