Molecule card · MolClass #92125

AZM93

AZM93: 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: 92125
InChIKey: LUGXKWLXOYRDIS-UHFFFAOYSA-N
Canonical SMILES: Nc2nc(nc(N)c2(Cc1ccc(cc1Cl)Cl))c3ccccn3
Standard InChI: InChI=1S/C16H13Cl2N5/c17-10-5-4-9(12(18)8-10)7-11-14(19)22-16(23-15(11)20)13-3-1-2-6-21-13/h1-6,8H,7H2,(H4,19,20,22,23)
Stored Murcko scaffold: n1ccccc1-c2ncc(cn2)Cc3ccccc3

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.

RJF 00096#80640
RJF 01808#81204

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.214 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 · AZM93