Molecule card · MolClass #92357

AZM355

AZM355: 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: 92357
InChIKey: LDWGDDQOIJFESM-GFCCVEGCSA-N
Canonical SMILES: [H]C(CC)(CO)Nc2nc(nc1nc(NC(C)C)sc12)SCc3cccc(F)c3(F)
Standard InChI: InChI=1S/C19H23F2N5OS2/c1-4-12(8-27)23-16-15-17(26-19(29-15)22-10(2)3)25-18(24-16)28-9-11-6-5-7-13(20)14(11)21/h5-7,10,12,27H,4,8-9H2,1-3H3,(H2,22,23,24,25,26)/t12-/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
AZM19#92093
AZM218#92228
AZM223#92233
AZM235#92244
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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 439.549 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.976; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM355