Molecule card · MolClass #1740

Parthenolide

Parthenolide: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: ParthenolideFlucanozole Synergizer · compound_name
56463706Antifungal Pump Inhibitors · compound_name
MolClass ID: 1740
InChIKey: KTEXNACQROZXEV-PVLRGYAZSA-N
Canonical SMILES: CC1=CCCC3(C)(OC3(C2OC(=O)C(=C)C2(CC1)))
Standard InChI: InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1
Stored Murcko scaffold: O1[CH][CH]C2CCC=CCCC3OC3C12

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 01123#872
CC1CCC2C(OC(=O)C2=C)C2OC2(C)CCC=1#151995

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 248.318 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.449; 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 · Parthenolide
BetaCell Transdifferentiation
Dataset #11 · 3103826
Antifungal Pump Inhibitors
Dataset #18 · 56463706