Molecule card · MolClass #92093

AZM19

AZM19: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 92093
InChIKey: RWUQUOUNNCHFDU-SECBINFHSA-N
Canonical SMILES: [H]C(CC)(CO)Nc2nc(nc1nc(N)sc12)SCc3cccc(F)c3(F)
Standard InChI: InChI=1S/C16H17F2N5OS2/c1-2-9(6-24)20-13-12-14(21-15(19)26-12)23-16(22-13)25-7-8-4-3-5-10(17)11(8)18/h3-5,9,24H,2,6-7H2,1H3,(H3,19,20,21,22,23)/t9-/m1/s1
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
AZM218#92228
AZM223#92233
AZM235#92244
AZM355#92357
AZM393#92395

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 150.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.469 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.63; 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 · AZM19