Molecule card · MolClass #12024

3076270

3076270: 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: 12024
InChIKey: JEKMKNDURXDJAD-JUKDXYPLSA-N
Canonical SMILES: CC25(C=Cc1occc1C5(CCC34(CC(CCC23)C(O)(CO)C4)))
Standard InChI: InChI=1S/C20H26O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h5-7,9,13,15,17,21-22H,2-4,8,10-12H2,1H3/t13-,15?,17?,18-,19+,20+/m1/s1
Stored Murcko scaffold: o1ccc2c1C=CC3C2CCC45CCC(CCC34)C5

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.

81760-45-4#3552

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 53.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.419 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.931; 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.

BetaCell Transdifferentiation
Dataset #11 · 3076270