Molecule card · MolClass #92422

AZM421

AZM421: 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: 92422
InChIKey: LTZIPSVUUPYNGF-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)S(=O)(=O)c3c(C)n(CC(=O)O)c2ccc(C)cc23
Standard InChI: InChI=1S/C19H19NO5S/c1-12-7-8-17-16(9-12)19(13(2)20(17)11-18(21)22)26(23,24)15-6-4-5-14(10-15)25-3/h4-10H,11H2,1-3H3,(H,21,22)
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
AZM453#92453
AZM472#92471

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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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 373.425 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.378; 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 · AZM421