Molecule card · MolClass #5601

38966-21-1

38966-21-1: 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: 5601
InChIKey: NOFOAYPPHIUXJR-UHFFFAOYSA-N
Canonical SMILES: CC4(CO)(C(O)CCC3(C)(C4(CCC2CC1CC23(CCC1(O)(CO)))))
Standard InChI: InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3
Stored Murcko scaffold: C1CCC2C(C1)CCC3CC4CCCC32C4

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.

38966-21-1#8909
154#11799

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.482 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.315; 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 · 38966-21-1