Molecule card · MolClass #92413

AZM412

AZM412: 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: 92413
InChIKey: LSHDMKHXFDYKLP-CQSZACIVSA-N
Canonical SMILES: [H]n3cc(C(=O)NCC([H])(O)CN1CCC(CC1)Oc2ccc(cc2(C))Cl)c(n3)C(F)(F)F
Standard InChI: InChI=1S/C20H24ClF3N4O3/c1-12-8-13(21)2-3-17(12)31-15-4-6-28(7-5-15)11-14(29)9-25-19(30)16-10-26-27-18(16)20(22,23)24/h2-3,8,10,14-15,29H,4-7,9,11H2,1H3,(H,25,30)(H,26,27)/t14-/m1/s1
Stored Murcko scaffold: n1cc(c[nH]1)[CH]NCCCN2CCC(Oc3ccccc3)CC2

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.

AZM397#92399
AZM413#92414

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.878 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.723; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM412