Molecule card · MolClass #1717

Betahistine mesylate

Betahistine mesylate: 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: Betahistine mesylateFlucanozole Synergizer · compound_name
Y-G14Blood Brain Barrier · compound_name
24228Blood Brain Barrier · compound_name
MolClass ID: 1717
InChIKey: UUQMNUMQCIQDMZ-UHFFFAOYSA-N
Canonical SMILES: CNCCc1ccccn1
Standard InChI: InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3
Stored Murcko scaffold: n1ccccc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 24.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 136.195 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.529; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Flucanozole Synergizer
Dataset #3 · Betahistine mesylate
Blood Brain Barrier
Dataset #7 · 24228
Blood Brain Barrier
Dataset #7 · Y-G14