Molecule card · MolClass #92408

AZM406

AZM406: 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: 92408
InChIKey: ABNSJBVKFVKZEX-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1N2C=Nc3ccc(cc3(C2(=O)))N4CCN(C)CC4)NC(=O)c5ccccc5(F)
Standard InChI: InChI=1S/C27H26FN5O2/c1-18-7-8-19(30-26(34)21-5-3-4-6-23(21)28)15-25(18)33-17-29-24-10-9-20(16-22(24)27(33)35)32-13-11-31(2)12-14-32/h3-10,15-17H,11-14H2,1-2H3,(H,30,34)
Stored Murcko scaffold: N1=CN([CH]c2cc(ccc12)N3CCNCC3)c4cccc(c4)N[CH]c5ccccc5

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.

AZM79#92115
AZM119#92142
AZM120#92143

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: 68.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 471.527 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.735; 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 · AZM406