Structure of molecule 92453

Molecule card · MolClass #92453

AZM453

AZM453: 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
92453
InChIKey
HVQKOBAIHCZZMN-UHFFFAOYSA-N
Canonical SMILES
CC(=O)Nc1cccc2c1c(c(C)n2(CC(=O)O))S(=O)(=O)c3ccc(cc3)Cl
Standard InChI
InChI=1S/C19H17ClN2O5S/c1-11-19(28(26,27)14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)
Stored Murcko scaffold
S(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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
6
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
113.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
420.868 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.902
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Microsome Clearance (AZ Hackathon)

    Dataset #31 · AZM453