Structure of molecule 2047

Molecule card · MolClass #2047

Paroxetine Hydrochloride

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

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Paroxetine HydrochlorideFlucanozole Synergizer · compound_name
62878P.falciparum Sensitivity · compound_name
104234151Liver Toxcicity · compound_name
MolClass ID
2047
InChIKey
AHOUBRCZNHFOSL-YOEHRIQHSA-N
Canonical SMILES
Fc1ccc(cc1)C4CCNCC4(COc2ccc3OCOc3(c2))
Standard InChI
InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
Stored Murcko scaffold
O1c2ccc(OCC3CNCCC3c4ccccc4)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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
39.72 Ų
CDK 2.12 · 2026-08-19
Molecular weight
329.366 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.319
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 · Paroxetine Hydrochloride

  • P.falciparum Sensitivity

    Dataset #8 · 62878

  • Liver Toxcicity

    Dataset #17 · 104234151