Molecule card · MolClass #5869

16069-36-6

16069-36-6: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 5869
InChIKey: BBGKDYHZQOSNMU-UHFFFAOYSA-N
Canonical SMILES: C1CCC2OCCOCCOC3CCCCC3(OCCOCCOC2(C1))
Standard InChI: InChI=1S/C20H36O6/c1-2-6-18-17(5-1)23-13-9-21-11-15-25-19-7-3-4-8-20(19)26-16-12-22-10-14-24-18/h17-20H,1-16H2
Stored Murcko scaffold: O1CCOC2CCCCC2OCCOCCOC3CCCCC3OCC1

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: 6; 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: 55.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.497 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.452; 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 · 16069-36-6
Ames Categorization
Dataset #6 · 16069-36-6