Molecule card · MolClass #12011

3076310

3076310: 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: 12011
InChIKey: UQYAGFYEWGSYHY-LTLIZFCHSA-N
Canonical SMILES: C=C5C(=O)C34(C(O)C5(CCC4(C12(COC3(O)(C(O)C2(C(C)(C)CCC1(F)))))))
Standard InChI: InChI=1S/C20H27FO5/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16+,18+,19-,20-/m0/s1
Stored Murcko scaffold: O1CC23CCCCC3CC1C45[CH][CH]C(CCC42)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.

CC1(C)CCC(O)C23COC(O)(C(O)C12)C12C(O)C(CCC31)C(=C)C2=O#156063

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.425 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.422; 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 · 3076310