Molecule card · MolClass #2167

DIHYDRO-7-DESACETYLDEOXYGEDUNIN

DIHYDRO-7-DESACETYLDEOXYGEDUNIN: 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

Imported compound names: DIHYDRO-7-DESACETYLDEOXYGEDUNINCompound accumulation in C. elegans · compound_name
MolClass ID: 2167
InChIKey: BQDRKSSNLHIYIM-HMKPATBXSA-N
Canonical SMILES: CC3(C)(C(=O)CCC4(C)(C5CCC2(C)(C(=CC(=O)OC2(c1ccoc1))C5(C)(C(O)CC34))))
Standard InChI: InChI=1S/C26H34O5/c1-23(2)17-12-20(28)26(5)16(24(17,3)10-7-19(23)27)6-9-25(4)18(26)13-21(29)31-22(25)15-8-11-30-14-15/h8,11,13-14,16-17,20,22,28H,6-7,9-10,12H2,1-5H3/t16?,17?,20-,22-,24+,25+,26+/m0/s1
Stored Murcko scaffold: o1ccc(c1)C2O[CH]C=C3C2CCC4C3CCC5C[CH]CCC54

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: 4; 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: 76.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.546 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.727; 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.

Compound accumulation in C. elegans
Dataset #4 · -25.1178445827233