Molecule card · MolClass #92359

AZM357

AZM357: 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: 92359
InChIKey: HPEZMJRVQAFZQC-SECBINFHSA-N
Canonical SMILES: [H]C(C)(CO)Nc3nc(nc2nc(NC1CC1)sc23)SCc4cccc(F)c4(F)
Standard InChI: InChI=1S/C18H19F2N5OS2/c1-9(7-26)21-15-14-16(25-18(28-14)22-11-5-6-11)24-17(23-15)27-8-10-3-2-4-12(19)13(10)20/h2-4,9,11,26H,5-8H2,1H3,(H2,21,22,23,24,25)/t9-/m1/s1
Stored Murcko scaffold: n1cc2sc(nc2nc1SCc3ccccc3)NC4CC4

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.

AZM351#92353

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.506 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.278; 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 · AZM357