Molecule card · MolClass #92399

AZM397

AZM397: 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: 92399
InChIKey: IGYNNXYCDMNULT-LLVKDONJSA-N
Canonical SMILES: [H]n3cc(C(=O)NCC([H])(O)CN1CCC(CC1)Oc2ccc(c(c2)Cl)Cl)c(n3)C(F)(F)F
Standard InChI: InChI=1S/C19H21Cl2F3N4O3/c20-15-2-1-13(7-16(15)21)31-12-3-5-28(6-4-12)10-11(29)8-25-18(30)14-9-26-27-17(14)19(22,23)24/h1-2,7,9,11-12,29H,3-6,8,10H2,(H,25,30)(H,26,27)/t11-/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.

AZM412#92413
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: 481.297 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.119; 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 · AZM397