Molecule card · MolClass #92553

AZM557

AZM557: 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: 92553
InChIKey: JYZZNJRSHOLLNY-UHFFFAOYSA-N
Canonical SMILES: O=C3C=NN(c1ccc(c(c1)C(=O)NCCc2ccccc2)Cl)C(=O)N3
Standard InChI: InChI=1S/C18H15ClN4O3/c19-15-7-6-13(23-18(26)22-16(24)11-21-23)10-14(15)17(25)20-9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,20,25)(H,22,24,26)
Stored Murcko scaffold: N1=C[CH]N[CH]N1c2cccc([CH]NCCc3ccccc3)c2

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.79 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.897; 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 · AZM557