Molecule card · MolClass #2388

GINKGETIN, K salt

GINKGETIN, K salt: 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: GINKGETIN, K saltCompound accumulation in C. elegans · compound_name
MolClass ID: 2388
InChIKey: AIFCFBUSLAEIBR-UHFFFAOYSA-M
Canonical SMILES: COc1cc(O)c2C(=O)C=C(Oc2(c1))c3ccc(OC)c(c3)c5c(O)cc(O)c4C(=O)C=C(Oc45)c6ccc([O-])cc6
Standard InChI: InChI=1S/C32H22O10/c1-39-18-10-20(34)30-23(37)13-27(41-28(30)11-18)16-5-8-25(40-2)19(9-16)29-21(35)12-22(36)31-24(38)14-26(42-32(29)31)15-3-6-17(33)7-4-15/h3-14,33-36H,1-2H3/p-1
Stored Murcko scaffold: O1c2ccccc2[CH]C=C1c3cccc(c3)-c4cccc5[CH]C=C(Oc54)c6ccccc6

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 154.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 565.504 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.388; 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 · 17.5728997678209