Molecule card · MolClass #92525

AZM529

AZM529: 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: 92525
InChIKey: NOKICSONZNLCHY-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)cc(c1)c2nnc(o2)SCC(=O)N3CCN(CC3)C(=O)c4ccco4
Standard InChI: InChI=1S/C21H22N4O4S/c1-14-10-15(2)12-16(11-14)19-22-23-21(29-19)30-13-18(26)24-5-7-25(8-6-24)20(27)17-4-3-9-28-17/h3-4,9-12H,5-8,13H2,1-2H3
Stored Murcko scaffold: n1nc(oc1SC[CH]N2CCN([CH]c3occc3)CC2)-c4ccccc4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.491 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.416; 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 · AZM529