Molecule card · MolClass #11919

2060162

2060162: 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: 11919
InChIKey: WJHQHAFOOMOTBJ-MSHADUKESA-N
Canonical SMILES: COC(=O)CC5C(C)(C)C(O)C4CC=3C(CCC2(C)(C=3(C=C(OC)OC2(c1ccoc1))))C5(C)(C4(=O))
Standard InChI: InChI=1S/C28H36O7/c1-26(2)20(13-21(29)32-5)28(4)18-7-9-27(3)19(16(18)11-17(23(26)30)24(28)31)12-22(33-6)35-25(27)15-8-10-34-14-15/h8,10,12,14,17-18,20,23,25,30H,7,9,11,13H2,1-6H3/t17-,18?,20-,23-,25-,27+,28+/m0/s1
Stored Murcko scaffold: o1ccc(c1)C2OC=CC3=C4CC5[CH]C(CCC5)C4CCC32

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.582 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.5; 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 · 2060162