Molecule card · MolClass #6490

137-66-6

137-66-6: 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: 6490
InChIKey: NULLRXHRYOXSEW-UHFFFAOYSA-N
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(O)=C(O)C1(=O)
Standard InChI: InChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,21,23,26-27H,2-16H2,1H3
Stored Murcko scaffold: O1C=C[CH]C1

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.

19322-27-1#3776
134-03-2#6472
56463574#26974
22404696#28976
22407085#36244

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.534 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.324; 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 · 137-66-6