Molecule card · MolClass #92859

AZM880

AZM880: 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: 92859
InChIKey: APVDYTYHJFKIEK-NRFANRHFSA-N
Canonical SMILES: [H]C(C)(NC(=O)c4c(C)nn(c1ccccc1)c4(NS(=O)(=O)c2cccc(c2)CN3CCOCC3))C(C)(C)C
Standard InChI: InChI=1S/C28H37N5O4S/c1-20-25(27(34)29-21(2)28(3,4)5)26(33(30-20)23-11-7-6-8-12-23)31-38(35,36)24-13-9-10-22(18-24)19-32-14-16-37-17-15-32/h6-13,18,21,31H,14-17,19H2,1-5H3,(H,29,34)/t21-/m0/s1
Stored Murcko scaffold: n1ccc(NSc2cccc(c2)CN3CCOCC3)n1-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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 539.692 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.565; 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 · AZM880