Molecule card · MolClass #5958

22338-69-8

22338-69-8: 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: 5958
InChIKey: GVGJRXSJJHLPGZ-UHFFFAOYSA-N
Canonical SMILES: C=C2C1CCC3C4(C)(CCCC(C)(C(=O)O)C4(CCC3(C1)(C2(O))))
Standard InChI: InChI=1S/C20H30O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)
Stored Murcko scaffold: [CH]1CC23CCC4CCCCC4C3CCC1C2

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.

51576-10-4#5125
471-80-7#5565
27975-19-5#5688
6730-83-2#6285
95307-47-4#7031
471-80-7#8916
74374036#27633
74374039#28168
74374045#29756

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.451 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.177; 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 · 22338-69-8