Molecule card · MolClass #92754

AZM773

AZM773: 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: 92754
InChIKey: HETJBEPGHHRWCC-UHFFFAOYSA-N
Canonical SMILES: COc2cc4nnc(C(N)=O)c(Nc1ccc(F)cc1(F))c4(cc2N3CCN(C)CC3)
Standard InChI: InChI=1S/C21H22F2N6O2/c1-28-5-7-29(8-6-28)17-10-13-16(11-18(17)31-2)26-27-20(21(24)30)19(13)25-15-4-3-12(22)9-14(15)23/h3-4,9-11H,5-8H2,1-2H3,(H2,24,30)(H,25,26)
Stored Murcko scaffold: n1nc2ccc(cc2c(c1)Nc3ccccc3)N4CCNCC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.436 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.121; 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 · AZM773