Molecule card · MolClass #2711

17455-26-4

17455-26-4: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 2711
InChIKey: IZEJVMKOAQHEAS-UHFFFAOYSA-N
Canonical SMILES: C1CCC2OCCOCCOCCOCCOC3CCCCC3(OCCOCCOCCOCCOC2(C1))
Standard InChI: InChI=1S/C28H52O10/c1-2-6-26-25(5-1)35-21-17-31-13-9-29-11-15-33-19-23-37-27-7-3-4-8-28(27)38-24-20-34-16-12-30-10-14-32-18-22-36-26/h25-28H,1-24H2
Stored Murcko scaffold: O1CCOCCOC2CCCCC2OCCOCCOCCOCCOC3CCCCC3OCCOCC1

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: 10; 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: 92.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 548.708 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.692; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 17455-26-4