Structure of molecule 1509

Molecule card · MolClass #1509

Piperine

Piperine: 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
PiperineFlucanozole Synergizer · compound_name
MolClass ID
1509
InChIKey
MXXWOMGUGJBKIW-YPCIICBESA-N
Canonical SMILES
O=C(C=CC=Cc1ccc2OCOc2(c1))N3CCCCC3
Standard InChI
InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
Stored Murcko scaffold
O1c2ccc(C=CC=C[CH]N3CCCCC3)cc2OC1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
38.77 Ų
CDK 2.12 · 2026-08-19
Molecular weight
285.338 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.888
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 · Piperine

  • Ames Categorization

    Dataset #6 · 94-62-2