Molecule card · MolClass #92228

AZM218

AZM218: 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: 92228
InChIKey: QQOQHSHHKCCCHB-UHFFFAOYSA-N
Canonical SMILES: Nc2nc1nc(nc(O)c1s2)SCc3ccccc3
Standard InChI: InChI=1S/C12H10N4OS2/c13-11-14-9-8(19-11)10(17)16-12(15-9)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,13,14,15,16,17)
Stored Murcko scaffold: n1csc2cnc(nc12)SCc3ccccc3

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.

AZM18#92092
AZM19#92093
AZM223#92233
AZM235#92244
AZM355#92357
AZM393#92395

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 290.367 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.147; 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 · AZM218