Molecule card · MolClass #11937

2060408

2060408: 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: 11937
InChIKey: UWOANMOYULTSJG-UASXDGGGSA-N
Canonical SMILES: COC(=O)CC4C(C)(C)C(CC3OC25(CC(=O)OC(c1ccoc1)C5(C)(CCC(C2(=C))C34(C))))OC(C)=O
Standard InChI: InChI=1S/C29H38O8/c1-16-19-8-10-27(5)25(18-9-11-34-15-18)36-24(32)14-29(16,27)37-22-13-21(35-17(2)30)26(3,4)20(28(19,22)6)12-23(31)33-7/h9,11,15,19-22,25H,1,8,10,12-14H2,2-7H3/t19?,20-,21-,22-,25-,27-,28+,29-/m0/s1
Stored Murcko scaffold: o1ccc(c1)C2O[CH]CC34OC5CCCCC5C([CH]3)CCC24

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.

2060118#11912
3079218#11975
C=C1C2CCC3(C)C(c4ccoc4)OC(=O)CC13OC1CC(O)C(C)(C)C(CC(=O)OC)C12C#155484
C=C1C2CCC3(C)C(c4ccoc4)OC(=O)CC13OC1CC(OC(C)=O)C(C)(C)C(CC(=O)OC)C12C#155545

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 514.608 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.66; 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 · 2060408