Molecule card · MolClass #92353

AZM351

AZM351: 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: 92353
InChIKey: PAUMNFOGCBXNRU-UHFFFAOYSA-N
Canonical SMILES: OCC(CO)Nc2nc(nc3nc(NC1CC1)sc23)SCc4cccc(F)c4(F)
Standard InChI: InChI=1S/C18H19F2N5O2S2/c19-12-3-1-2-9(13(12)20)8-28-17-23-15(21-11(6-26)7-27)14-16(24-17)25-18(29-14)22-10-4-5-10/h1-3,10-11,26-27H,4-8H2,(H2,21,22,23,24,25)
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.

AZM357#92359

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 439.505 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.146; 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 · AZM351