Molecule card · MolClass #11900

2060035

2060035: 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: 11900
InChIKey: HCEYJYMNIQHPPK-NIANHESQSA-N
Canonical SMILES: CC3(C)(C(=O)C=CC4(C)(C5CCC2(C)(C(OC(=O)C1OC12C5(C)(C(O)CC34))c6ccoc6)))
Standard InChI: InChI=1S/C26H32O6/c1-22(2)16-12-18(28)25(5)15(23(16,3)9-7-17(22)27)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)32-20/h7-9,11,13,15-16,18-20,28H,6,10,12H2,1-5H3/t15?,16?,18-,19+,20-,23-,24+,25+,26-/m1/s1
Stored Murcko scaffold: o1ccc(c1)C2O[CH]C3OC34C2CCC5C6C=C[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: 5; 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: 89.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.53 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.238; 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 · 2060035