Molecule card · MolClass #6027

9005-65-6

9005-65-6: 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: 6027
InChIKey: BDGPHFCPLVUHGC-UHFFFAOYSA-N
Canonical SMILES: CCCCCCCCC=CCCCCCCCC(=O)OCCOCC1(OCCOC)(OCC(OCCOC)C1(OCCOC))
Standard InChI: InChI=1S/C34H64O10/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(35)41-27-24-39-30-34(43-28-23-38-4)33(42-26-22-37-3)31(29-44-34)40-25-21-36-2/h12-13,31,33H,5-11,14-30H2,1-4H3
Stored Murcko scaffold: O1CCCC1

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.

LOPAC 01074#781
97-99-4#4202
96-47-9#4672
109-99-9#5918
16817#9689
HMDB03224#24095
HMDB12285#24286
103746130#25148
103730562#25152
14719303#29463
17403248#33609
3712778#48793
[ClH-].CC1OC(CC1O)C[N+](C)(C)C#154008
OC1COC(O)C1O#156551

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: 33; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 632.867 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.025; 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 · 9005-65-6