Molecule card · MolClass #92563

AZM569

AZM569: 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: 92563
InChIKey: YYXNJDGFOGUERM-UHFFFAOYSA-N
Canonical SMILES: Cc3c(Oc1ccc(cc1)Cl)c2c(cccc2n3(CC(=O)O))NS(C)(=O)=O
Standard InChI: InChI=1S/C18H17ClN2O5S/c1-11-18(26-13-8-6-12(19)7-9-13)17-14(20-27(2,24)25)4-3-5-15(17)21(11)10-16(22)23/h3-9,20H,10H2,1-2H3,(H,22,23)
Stored Murcko scaffold: O(c1ccccc1)c2c[nH]c3ccccc23

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.

AZM517#92514
AZM590#92581
AZM598#92588

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.858 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.765; 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 · AZM569