Molecule card · MolClass #92442

AZM442

AZM442: 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: 92442
InChIKey: DLONTNINHYMHFB-CYBMUJFWSA-N
Canonical SMILES: [H]C(O)(CNC(=O)C1=CNC(=O)C=C1C(F)(F)F)CN2CCC(CC2)Oc3ccc(c(C)c3Cl)Cl
Standard InChI: InChI=1S/C22H24Cl2F3N3O4/c1-12-17(23)2-3-18(20(12)24)34-14-4-6-30(7-5-14)11-13(31)9-29-21(33)15-10-28-19(32)8-16(15)22(25,26)27/h2-3,8,10,13-14,31H,4-7,9,11H2,1H3,(H,28,32)(H,29,33)/t13-/m1/s1
Stored Murcko scaffold: O(c1ccccc1)C2CCN(CCCN[CH]C=3C=C[CH]NC3)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.

AZM441#92441
AZM477#92476

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 90.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 522.346 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.44; 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 · AZM442