Molecule card · MolClass #92668

AZM682

AZM682: 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

MolClass ID: 92668
InChIKey: QWTPESUAWMGMNI-QSVWIEALSA-N
Canonical SMILES: [H]C1(CC[N+](C)(C)C1)OC(=O)C(C)(c2ccccc2)C3CCCC3
Standard InChI: InChI=1S/C20H30NO2/c1-20(17-11-7-8-12-17,16-9-5-4-6-10-16)19(22)23-18-13-14-21(2,3)15-18/h4-6,9-10,17-18H,7-8,11-15H2,1-3H3/q+1/t18-,20?/m1/s1
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.

Glycopyrrolate#1885
[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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 26.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 316.458 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.416; 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.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM682