Molecule card · MolClass #92344

AZM342

AZM342: 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: 92344
InChIKey: DNEDPPSLQNDMAL-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc2c(c1)c(c(C)n2(CC(=O)O))[S+]([O-])c3ccc(cc3)Cl
Standard InChI: InChI=1S/C18H16ClNO3S/c1-11-3-8-16-15(9-11)18(12(2)20(16)10-17(21)22)24(23)14-6-4-13(19)5-7-14/h3-9H,10H2,1-2H3,(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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.844 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.209; 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 · AZM342