Structure of molecule 2012

Molecule card · MolClass #2012

Pizotifen malate

Pizotifen malate: 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
Pizotifen malateFlucanozole Synergizer · compound_name
103223858Liver Toxcicity · compound_name
26719779Mitochondrial Fusion · compound_name
MolClass ID
2012
InChIKey
FIADGNVRKBPQEU-UHFFFAOYSA-N
Canonical SMILES
CN1CCC(CC1)=C3c4ccccc4(CCc2c3(ccs2))
Standard InChI
InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3
Stored Murcko scaffold
s1ccc2c1CCc3ccccc3C2=C4CCNCC4

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
31.48 Ų
CDK 2.12 · 2026-08-19
Molecular weight
295.444 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.977
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 · Pizotifen malate

  • Liver Toxcicity

    Dataset #17 · 103223858

  • Mitochondrial Fusion

    Dataset #19 · 26719779