Molecule card · MolClass #1493

Piperlongumine

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

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: PiperlongumineFlucanozole Synergizer · compound_name
MolClass ID: 1493
InChIKey: VABYUUZNAVQNPG-BQYQJAHWSA-N
Canonical SMILES: COc2cc(C=CC(=O)N1CCC=CC1(=O))cc(OC)c2(OC)
Standard InChI: InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
Stored Murcko scaffold: c1ccc(cc1)C=C[CH]N2[CH]C=CCC2

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.

COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC#155260

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.337 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.413; 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 · Piperlongumine
BetaCell Transdifferentiation
Dataset #11 · 3069522