Molecule card · MolClass #92935

AZM956

AZM956: 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: 92935
InChIKey: XIVPHQUBCBYMGT-GASCZTMLSA-N
Canonical SMILES: [H]n2ccc1c(cccc12)c3cc(c4cnn([H])c4(c3))c6nnc(CN5CC([H])(C)OC([H])(C)C5)o6
Standard InChI: InChI=1S/C24H24N6O2/c1-14-11-30(12-15(2)31-14)13-23-28-29-24(32-23)19-8-16(9-22-20(19)10-26-27-22)17-4-3-5-21-18(17)6-7-25-21/h3-10,14-15,25H,11-13H2,1-2H3,(H,26,27)/t14-,15+
Stored Murcko scaffold: n1nc(oc1-c2cc(cc3[nH]ncc32)-c4cccc5[nH]ccc54)CN6CCOCC6

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.487 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.392; 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 · AZM956