Molecule card · MolClass #92865

AZM886

AZM886: 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: 92865
InChIKey: WJHDCBQZDWBYKV-HNNXBMFYSA-N
Canonical SMILES: [H]C(C)(NC(=O)c3c(C)nn(c1ccc(F)cc1)c3(NS(=O)(=O)c2cccnc2))C(C)(C)C
Standard InChI: InChI=1S/C22H26FN5O3S/c1-14-19(21(29)25-15(2)22(3,4)5)20(27-32(30,31)18-7-6-12-24-13-18)28(26-14)17-10-8-16(23)9-11-17/h6-13,15,27H,1-5H3,(H,25,29)/t15-/m0/s1
Stored Murcko scaffold: n1cccc(SNc2ccnn2-c3ccccc3)c1

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 459.539 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.123; 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 · AZM886