Molecule card · MolClass #92524

AZM528

AZM528: 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: 92524
InChIKey: UZWWWGACQJEADA-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc2cc(C)c3nnc(n3(c2(c1)))SCC(=O)N4CCN(CC4)C(=O)c5ccco5
Standard InChI: InChI=1S/C23H23N5O3S/c1-15-5-6-17-13-16(2)21-24-25-23(28(21)18(17)12-15)32-14-20(29)26-7-9-27(10-8-26)22(30)19-4-3-11-31-19/h3-6,11-13H,7-10,14H2,1-2H3
Stored Murcko scaffold: n1nc2ccc3ccccc3n2c1SC[CH]N4CCN([CH]c5occc5)CC4

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.

AZM527#92523

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 449.527 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.443; 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 · AZM528