Molecule card · MolClass #92529

AZM533

AZM533: 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: 92529
InChIKey: TVVYPBGDVRJEIC-UHFFFAOYSA-N
Canonical SMILES: CCN(C(C)=O)c1cccc2c1c(c(C)n2(CC(=O)O))Sc3ccc(cc3)Cl
Standard InChI: InChI=1S/C21H21ClN2O3S/c1-4-23(14(3)25)17-6-5-7-18-20(17)21(13(2)24(18)12-19(26)27)28-16-10-8-15(22)9-11-16/h5-11H,4,12H2,1-3H3,(H,26,27)
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.

17513784#43328
3716889#46976
17431778#50843
17431822#50844
KM 06044#81063
AZM151#92169
AZM325#92328
AZM336#92338
AZM339#92341
AZM340#92342
AZM343#92345
AZM344#92346
AZM345#92347
AZM346#92348
AZM350#92352
AZM353#92355
AZM354#92356
AZM360#92362
AZM421#92422
AZM453#92453

View all molecules with this scaffold →

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: 87.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.923 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.688; 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 · AZM533