Molecule card · MolClass #92406

AZM404

AZM404: 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: 92406
InChIKey: NJOPZZLYRDEEQE-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1N3C=Nc2ccc(cc2C3(=O))N4CCN(C)CC4)NC(=O)c5ccoc5
Standard InChI: InChI=1S/C25H25N5O3/c1-17-3-4-19(27-24(31)18-7-12-33-15-18)13-23(17)30-16-26-22-6-5-20(14-21(22)25(30)32)29-10-8-28(2)9-11-29/h3-7,12-16H,8-11H2,1-2H3,(H,27,31)
Stored Murcko scaffold: N1=CN([CH]c2cc(ccc12)N3CCNCC3)c4cccc(c4)N[CH]c5cocc5

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: 81.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 443.499 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.179; 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 · AZM404