Molecule card · MolClass #2327

3-DESHYDROXYSAPPANOL TRIMETHYL ETHER

3-DESHYDROXYSAPPANOL TRIMETHYL ETHER: 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: 3-DESHYDROXYSAPPANOL TRIMETHYL ETHERCompound accumulation in C. elegans · compound_name
MolClass ID: 2327
InChIKey: KXFFLWDYUNIJNU-ORAYPTAESA-N
Canonical SMILES: COc1ccc2C(O)C(COc2(c1))Cc3ccc(OC)c(c3)OC
Standard InChI: InChI=1S/C19H22O5/c1-21-14-5-6-15-17(10-14)24-11-13(19(15)20)8-12-4-7-16(22-2)18(9-12)23-3/h4-7,9-10,13,19-20H,8,11H2,1-3H3/t13-,19+/m0/s1
Stored Murcko scaffold: O1c2ccccc2CC(C1)Cc3ccccc3

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.

COc1ccc2c(c1)OCC(Cc1ccc(OC)c(OC)c1)C2O#155946

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 57.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.376 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.596; 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 · -5.77022106245404