Structure of molecule 1321

Molecule card · MolClass #1321

Clidinium bromide

Clidinium bromide: 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
Clidinium bromideFlucanozole Synergizer · compound_name
56423127Antifungal Pump Inhibitors · compound_name
855678Mitochondrial Fusion · compound_name
MolClass ID
1321
InChIKey
HOOSGZJRQIVJSZ-UHFFFAOYSA-N
Canonical SMILES
C[N+]12(CCC(CC1)C(C2)OC(=O)C(O)(c3ccccc3)c4ccccc4)
Standard InChI
InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1
Stored Murcko scaffold
O([CH]C(c1ccccc1)c2ccccc2)C3C[NH+]4CCC3CC4

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
46.53 Ų
CDK 2.12 · 2026-08-19
Molecular weight
352.448 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.973
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 · Clidinium bromide

  • Antifungal Pump Inhibitors

    Dataset #18 · 56423127

  • Mitochondrial Fusion

    Dataset #19 · 855678