Molecule card · MolClass #1885

Glycopyrrolate

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

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: GlycopyrrolateFlucanozole Synergizer · compound_name
MolClass ID: 1885
InChIKey: ANGKOCUUWGHLCE-UHFFFAOYSA-N
Canonical SMILES: C[N+]1(C)(CCC(C1)OC(=O)C(O)(c2ccccc2)C3CCCC3)
Standard InChI: InChI=1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1
Stored Murcko scaffold: O([CH]C(c1ccccc1)C2CCCC2)C3CC[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.

AZM682#92668
[BrH-].C[N+]1(C)CCC(C1)OC(=O)C(O)(C1CCCC1)c1ccccc1#155072

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: 318.431 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.593; 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 · Glycopyrrolate
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM643