Molecule card · MolClass #92441

AZM441

AZM441: 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: 92441
InChIKey: SKXJKSJHHFLVAP-GFCCVEGCSA-N
Canonical SMILES: [H]C(O)(CNC(=O)C1=CNC(=O)C=C1C(F)(F)F)CN2CCC(CC2)Oc3ccc(c(c3)Cl)Cl
Standard InChI: InChI=1S/C21H22Cl2F3N3O4/c22-17-2-1-14(7-18(17)23)33-13-3-5-29(6-4-13)11-12(30)9-28-20(32)15-10-27-19(31)8-16(15)21(24,25)26/h1-2,7-8,10,12-13,30H,3-6,9,11H2,(H,27,31)(H,28,32)/t12-/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.

AZM442#92442
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: 508.319 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.214; 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 · AZM441