Structure of molecule 1539

Molecule card · MolClass #1539

Ticlopidine hydrochloride

Ticlopidine hydrochloride: 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
Ticlopidine hydrochlorideFlucanozole Synergizer · compound_name
103219164Liver Toxcicity · compound_name
865815Mitochondrial Fusion · compound_name
MolClass ID
1539
InChIKey
PHWBOXQYWZNQIN-UHFFFAOYSA-N
Canonical SMILES
c1ccc(c(c1)CN3CCc2c(ccs2)C3)Cl
Standard InChI
InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2
Stored Murcko scaffold
s1ccc2c1CCN(Cc3ccccc3)C2

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
31.48 Ų
CDK 2.12 · 2026-08-19
Molecular weight
263.787 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.164
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 · Ticlopidine hydrochloride

  • Liver Toxcicity

    Dataset #17 · 103219164

  • Mitochondrial Fusion

    Dataset #19 · 865815

  • Microsome Clearance (AZ Hackathon)

    Dataset #31 · AZM26