Molecule card · MolClass #92581

AZM590

AZM590: 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: 92581
InChIKey: CMGUAOOJGFBGME-UHFFFAOYSA-N
Canonical SMILES: CCS(=O)(=O)Nc1cccc3c1c(Oc2ccc(cc2)Cl)c(C)n3(CC(=O)O)
Standard InChI: InChI=1S/C19H19ClN2O5S/c1-3-28(25,26)21-15-5-4-6-16-18(15)19(12(2)22(16)11-17(23)24)27-14-9-7-13(20)8-10-14/h4-10,21H,3,11H2,1-2H3,(H,23,24)
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
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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.884 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.123; 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 · AZM590