Molecule card · MolClass #11922

2060177

2060177: 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: 11922
InChIKey: UIUKQADPLSFRBN-NIJWRPTQSA-N
Canonical SMILES: CC4(C)(C(=O)C1OC1C5(C)(C6CCC3(C)(C(OC(=O)C2OC23C6(C)(C(O)CC45))c7ccoc7)))
Standard InChI: InChI=1S/C26H32O7/c1-22(2)14-10-15(27)25(5)13(24(14,4)19-16(31-19)17(22)28)6-8-23(3)18(12-7-9-30-11-12)32-21(29)20-26(23,25)33-20/h7,9,11,13-16,18-20,27H,6,8,10H2,1-5H3/t13?,14?,15-,16+,18+,19+,20?,23+,24-,25+,26?/m1/s1
Stored Murcko scaffold: o1ccc(c1)C2O[CH]C3OC34C2CCC5C6C7OC7[CH]CC6CCC54

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 456.529 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.352; 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 · 2060177