Molecule card · MolClass #92543

AZM547

AZM547: 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: 92543
InChIKey: IHWBEKKAAGZHBT-UHFFFAOYSA-N
Canonical SMILES: [H]n4nnnc4(Cn2c(C)c(c1cc(ccc12)Cl)Sc3ccc(cc3)Cl)
Standard InChI: InChI=1S/C17H13Cl2N5S/c1-10-17(25-13-5-2-11(18)3-6-13)14-8-12(19)4-7-15(14)24(10)9-16-20-22-23-21-16/h2-8H,9H2,1H3,(H,20,21,22,23)
Stored Murcko scaffold: n1n[nH]c(n1)Cn2cc(Sc3ccccc3)c4ccccc42

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: 3; 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: 84.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 390.291 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.212; 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 · AZM547