Molecule card · MolClass #92868

AZM889

AZM889: 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: 92868
InChIKey: FMYZLWZNPIWZKB-UHFFFAOYSA-N
Canonical SMILES: [H]n2ccc1c(cccc12)c3nc(cc(n3)C4(CC4)S(C)(=O)=O)N5CC6CCC(C5)O6
Standard InChI: InChI=1S/C22H24N4O3S/c1-30(27,28)22(8-9-22)19-11-20(26-12-14-5-6-15(13-26)29-14)25-21(24-19)17-3-2-4-18-16(17)7-10-23-18/h2-4,7,10-11,14-15,23H,5-6,8-9,12-13H2,1H3
Stored Murcko scaffold: n1c(nc(cc1N2CC3OC(C2)CC3)C4CC4)-c5cccc6[nH]ccc65

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 424.518 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.904; 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 · AZM889