Molecule card · MolClass #92363

AZM361

AZM361: 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: 92363
InChIKey: AZHXFKCTCUPFGL-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(F)c(c1)Nc3ccnc(Nc2ccc(cc2)S(N)(=O)=O)n3
Standard InChI: InChI=1S/C17H16FN5O2S/c1-11-2-7-14(18)15(10-11)22-16-8-9-20-17(23-16)21-12-3-5-13(6-4-12)26(19,24)25/h2-10H,1H3,(H2,19,24,25)(H2,20,21,22,23)
Stored Murcko scaffold: n1ccc(nc1Nc2ccccc2)Nc3ccccc3

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.

AZM125#92146
AZM214#92225

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 373.406 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.666; 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 · AZM361