Structure of molecule 1763

Molecule card · MolClass #1763

Benfluorex hydrochloride

Benfluorex hydrochloride: 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
Benfluorex hydrochlorideFlucanozole Synergizer · compound_name
BENFLUOREX HYDROCHLORIDECompound accumulation in C. elegans · compound_name
MolClass ID
1763
InChIKey
CJAVTWRYCDNHSM-UHFFFAOYSA-N
Canonical SMILES
CC(Cc1cccc(c1)C(F)(F)F)NCCOC(=O)c2ccccc2
Standard InChI
InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3
Stored Murcko scaffold
O([CH]c1ccccc1)CCNCCc2ccccc2

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
38.33 Ų
CDK 2.12 · 2026-08-19
Molecular weight
351.364 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.825
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 · Benfluorex hydrochloride

  • Compound accumulation in C. elegans

    Dataset #4 · -4.13174327016165