Structure of molecule 1433

Molecule card · MolClass #1433

Econazole nitrate

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

4 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Econazole nitrateFlucanozole Synergizer · compound_name
MolClass ID
1433
InChIKey
LEZWWPYKPKIXLL-UHFFFAOYSA-N
Canonical SMILES
c1cn(cn1)CC(OCc2ccc(cc2)Cl)c3ccc(cc3Cl)Cl
Standard InChI
InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2
Stored Murcko scaffold
n1ccn(c1)CC(OCc2ccccc2)c3ccccc3

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
27.05 Ų
CDK 2.12 · 2026-08-19
Molecular weight
381.684 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.465
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 · Econazole nitrate

  • Toxicity Benchmark

    Dataset #5 · NOCAS_M318

  • Ames Categorization

    Dataset #6 · 24169-02-6

  • Auto-fluorescence Prediction

    Dataset #13 · 773