Molecule card · MolClass #92805

AZM824

AZM824: 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: 92805
InChIKey: MDIXZEBSCHRVDY-UHFFFAOYSA-N
Canonical SMILES: [H]n3c4ccncc4(nc3(C(CCSC)NC(=O)c1oc2ccc(cc2(c1(C)))OCC))
Standard InChI: InChI=1S/C22H24N4O3S/c1-4-28-14-5-6-19-15(11-14)13(2)20(29-19)22(27)26-17(8-10-30-3)21-24-16-7-9-23-12-18(16)25-21/h5-7,9,11-12,17H,4,8,10H2,1-3H3,(H,24,25)(H,26,27)
Stored Murcko scaffold: n1ccc2[nH]c(nc2c1)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: 3.262; 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 · AZM824