Molecule card · MolClass #9227

Mepenzolatebromide

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

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: MepenzolatebromideBlood Brain Barrier · compound_name
MolClass ID: 9227
InChIKey: HCUNPWITRQUHPE-IBGZPJMESA-N
Canonical SMILES: C[N+]1(C)(CCCC(C1)OC(=O)[C+](O)(c2ccccc2)c3ccccc3)
Standard InChI: InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+2/t19-/m0/s1
Stored Murcko scaffold: O([CH][C+](c1ccccc1)c2ccccc2)C3CCC[NH2+]C3

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.

No other molecules currently have this stored scaffold.

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 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 340.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.951; 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.

Blood Brain Barrier
Dataset #7 · Mepenzolatebromide