Molecule card · MolClass #872

LOPAC 01123

LOPAC 01123: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: ParthenolideCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID: 872
InChIKey: KTEXNACQROZXEV-UITAMQMPSA-N
Canonical SMILES: [H]C23(CCC(C)=CCCC1(C)(OC1C3([H])(OC(=O)C2(=C))))
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-
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.

Parthenolide#1740
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.

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

Source datasets

Dataset registrations and identifiers stored in MolClass.

Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 903