Molecule card · MolClass #1367

Picrotoxinin

Picrotoxinin: 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: PicrotoxininFlucanozole Synergizer · compound_name
56463080Antifungal Pump Inhibitors · compound_name
MolClass ID: 1367
InChIKey: PIMZUZSSNYHVCU-IQPPENEWSA-N
Canonical SMILES: CC(=C)C1C2OC(=O)C1C3(O)(CC5OC45(C(=O)OC2C34(C)))
Standard InChI: InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6?,7-,8?,9-,10-,13-,14-,15+/m1/s1
Stored Murcko scaffold: O1[CH]C2CC1C3O[CH]C45OC5CC2C34

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.

LOPAC 00624#843
24867522#9397
C=C(C)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C#156504

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 292.285 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.472; 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 · Picrotoxinin
Antifungal Pump Inhibitors
Dataset #18 · 56463080