Molecule card · MolClass #92588

AZM598

AZM598: 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: 92588
InChIKey: QWEDSNMFNSHPJW-UHFFFAOYSA-N
Canonical SMILES: CCS(=O)(=O)c1ccc(cc1)Oc3c(C)n(CC(=O)O)c2ccc(cc23)C(F)(F)F
Standard InChI: InChI=1S/C20H18F3NO5S/c1-3-30(27,28)15-7-5-14(6-8-15)29-19-12(2)24(11-18(25)26)17-9-4-13(10-16(17)19)20(21,22)23/h4-10H,3,11H2,1-2H3,(H,25,26)
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
AZM569#92563
AZM590#92581

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 441.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.707; 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 · AZM598