Molecule card · MolClass #2314

DUARTIN (-)

DUARTIN (-): 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: DUARTIN (-)Compound accumulation in C. elegans · compound_name
MolClass ID: 2314
InChIKey: QVVPJFBYFYYVDM-NSHDSACASA-N
Canonical SMILES: COc3ccc(C2COc1c(ccc(O)c1(OC))C2)c(OC)c3(O)
Standard InChI: InChI=1S/C18H20O6/c1-21-14-7-5-12(17(22-2)15(14)20)11-8-10-4-6-13(19)18(23-3)16(10)24-9-11/h4-7,11,19-20H,8-9H2,1-3H3/t11-/m0/s1
Stored Murcko scaffold: O1c2ccccc2CC(c3ccccc3)C1

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.

HMDB02209#24053
COc1ccc(C2COc3c(ccc(O)c3OC)C2)c(OC)c1O#155595
COc1ccc2CC(COc2c1OC)c1ccc(OC)c(OC)c1OC#156277

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 332.348 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.186; 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 · -6.46747070714325