Molecule card · MolClass #92808

AZM827

AZM827: 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: 92808
InChIKey: WGOSBZASWNBYTQ-UCMBYLDGSA-N
Canonical SMILES: [H]n6cc(CC[N+]12(CCC(CC1)C([H])(C2)OC(=O)C(C)(c3ccccc3)N4CCCCC4))c5ccccc56
Standard InChI: InChI=1S/C31H40N3O2/c1-31(26-10-4-2-5-11-26,33-17-8-3-9-18-33)30(35)36-29-23-34(19-14-24(29)15-20-34)21-16-25-22-32-28-13-7-6-12-27(25)28/h2,4-7,10-13,22,24,29,32H,3,8-9,14-21,23H2,1H3/q+1/t24?,29-,31-,34?/m0/s1
Stored Murcko scaffold: O([CH]C(c1ccccc1)N2CCCCC2)C3C[N+]4(CCc5c[nH]c6ccccc65)CCC3CC4

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.669 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.922; 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.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM827