Molecule card · MolClass #92828

AZM848

AZM848: 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: 92828
InChIKey: DIYQHXAHSSLPHW-UHFFFAOYSA-N
Canonical SMILES: CCC(CC)NC(=O)c3cnn(c1ccccc1)c3(NS(=O)(=O)C2CCCC2)
Standard InChI: InChI=1S/C20H28N4O3S/c1-3-15(4-2)22-20(25)18-14-21-24(16-10-6-5-7-11-16)19(18)23-28(26,27)17-12-8-9-13-17/h5-7,10-11,14-15,17,23H,3-4,8-9,12-13H2,1-2H3,(H,22,25)
Stored Murcko scaffold: n1ccc(NSC2CCCC2)n1-c3ccccc3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.528 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.277; 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 · AZM848