Molecule card · MolClass #92807

AZM826

AZM826: 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: 92807
InChIKey: XOQVIIRWRLDGDX-UHFFFAOYSA-N
Canonical SMILES: [H]n3c4cccnc4(nc3(C(CCSC)NC(=O)c1oc2ccc(cc2(c1(C)))OCC))
Standard InChI: InChI=1S/C22H24N4O3S/c1-4-28-14-7-8-18-15(12-14)13(2)19(29-18)22(27)25-17(9-11-30-3)21-24-16-6-5-10-23-20(16)26-21/h5-8,10,12,17H,4,9,11H2,1-3H3,(H,25,27)(H,23,24,26)
Stored Murcko scaffold: n1cccc2[nH]c(nc12)CN[CH]c3oc4ccccc4c3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 424.518 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.99; 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 · AZM826