Molecule card · MolClass #92405

AZM403

AZM403: 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: 92405
InChIKey: WXNZQVYLCGNHQK-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1N3C=Nc2ccc(cc2C3(=O))N4CCN(C)CC4)NC(=O)c5ccno5
Standard InChI: InChI=1S/C24H24N6O3/c1-16-3-4-17(27-23(31)22-7-8-26-33-22)13-21(16)30-15-25-20-6-5-18(14-19(20)24(30)32)29-11-9-28(2)10-12-29/h3-8,13-15H,9-12H2,1-2H3,(H,27,31)
Stored Murcko scaffold: n1oc(cc1)[CH]Nc2cccc(c2)N3C=Nc4ccc(cc4[CH]3)N5CCNCC5

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 444.487 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.309; 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 · AZM403