Molecule card · MolClass #1295

Atractyloside potassium salt

Atractyloside potassium salt: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: Atractyloside potassium saltFlucanozole Synergizer · compound_name
57264270Antifungal Pump Inhibitors · compound_name
MolClass ID: 1295
InChIKey: FYQXODZRNSCOTR-QXRRXILKSA-L
Canonical SMILES: CC(C)CC(=O)OC5C(OC1CC(C(=O)O)C2CCC34(CC(CCC3(C2(C)(C1)))C(=C)C4(O)))OC(CO)C(OS(=O)(=O)[O-])C5(OS(=O)(=O)[O-])
Standard InChI: InChI=1S/C30H46O16S2/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41)/p-2/t16?,17-,18-,19-,20-,21+,23-,24+,25-,26+,28+,29-,30-/m1/s1
Stored Murcko scaffold: O1CCCCC1OC2CCC3CCC45C[CH]C(CCC4C3C2)C5

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.

[K+].[K+].[O-]S(=O)(=O)OC1C(CO)OC(OC2CC(C3CCC45CC(CCC4C3(C)C2)C(=C)C5O)C(O)=O)C(OC(=O)CC(C)C)C1OS([O-])(=O)=O#155272

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 16; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 272.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 724.794 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.177; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Flucanozole Synergizer
Dataset #3 · Atractyloside potassium salt
Antifungal Pump Inhibitors
Dataset #18 · 57264270