Molecule card · MolClass #92103

AZM40

AZM40: 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: 92103
InChIKey: ZSHRAUSJZQDIJR-UHFFFAOYSA-N
Canonical SMILES: CN3C(=O)C(=Cc2cnc(Nc1ccc(F)cc1)nc23)c4c(cccc4Cl)Cl
Standard InChI: InChI=1S/C20H13Cl2FN4O/c1-27-18-11(9-14(19(27)28)17-15(21)3-2-4-16(17)22)10-24-20(26-18)25-13-7-5-12(23)6-8-13/h2-10H,1H3,(H,24,25,26)
Stored Murcko scaffold: n1cc2cc(cnc2nc1Nc3ccccc3)-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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.248 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.023; 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 · AZM40