Molecule card · MolClass #92686

AZM702

AZM702: 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: 92686
InChIKey: HKLGBZGYRPIFOH-UHFFFAOYSA-N
Canonical SMILES: Cc2c(CC(=O)O)c1cc(F)ccc1n2S(=O)(=O)c3ccc(cc3)S(C)(=O)=O
Standard InChI: InChI=1S/C18H16FNO6S2/c1-11-15(10-18(21)22)16-9-12(19)3-8-17(16)20(11)28(25,26)14-6-4-13(5-7-14)27(2,23)24/h3-9H,10H2,1-2H3,(H,21,22)
Stored Murcko scaffold: S(c1ccccc1)n2ccc3ccccc32

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.

51089749#29101
14740983#45782
7975555#48296

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 127.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.454 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.826; 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 · AZM702