Molecule card · MolClass #1608

Ginkgolide A

Ginkgolide A: 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: Ginkgolide AFlucanozole Synergizer · compound_name
MolClass ID: 1608
InChIKey: FPUXKXIZEIDQKW-MALVTOHRSA-N
Canonical SMILES: CC2C(=O)OC3CC46(C1CC(C(C)(C)C)C56(C(O)C(=O)OC5(OC4(C(=O)O1)(C23(O)))))
Standard InChI: InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17?,18+,19-,20-/m1/s1
Stored Murcko scaffold: O1[CH]CC23CCC4O[CH]C5(OC12)C6C[CH]OC6CC453

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.

2141044#15657
49664997#25848
22401401#35584
22401402#35642
CC1C(=O)OC2CC34C5CC(C(C)(C)C)C63C(O)C(=O)OC6OC4(C(=O)O5)C12O#155337
CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C34C(C(C)(C)C)C5O)C12O#155841

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.4 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.176; 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.

Flucanozole Synergizer
Dataset #3 · Ginkgolide A