Molecule card · MolClass #92757

AZM776

AZM776: 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: 92757
InChIKey: XRMZZVRXPFSXIR-JTQLQIEISA-N
Canonical SMILES: [H]n2nc(cc2(C1CC1))Nc3cnc(C#N)c(n3)NC([H])(C)c4ccc(F)cn4
Standard InChI: InChI=1S/C18H17FN8/c1-10(13-5-4-12(19)8-21-13)23-18-15(7-20)22-9-17(25-18)24-16-6-14(26-27-16)11-2-3-11/h4-6,8-11H,2-3H2,1H3,(H3,23,24,25,26,27)/t10-/m0/s1
Stored Murcko scaffold: n1cc(nc(c1)NCc2ncccc2)Nc3n[nH]c(c3)C4CC4

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.38 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.415; 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 · AZM776