Molecule card · MolClass #92414

AZM413

AZM413: 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: 92414
InChIKey: IBTMKWBYOYIWBF-GFCCVEGCSA-N
Canonical SMILES: [H]n3cc(C(=O)NCC([H])(O)CN1CCC(CC1)Oc2ccc(c(C)c2Cl)Cl)c(n3)C(F)(F)F
Standard InChI: InChI=1S/C20H23Cl2F3N4O3/c1-11-15(21)2-3-16(17(11)22)32-13-4-6-29(7-5-13)10-12(30)8-26-19(31)14-9-27-28-18(14)20(23,24)25/h2-3,9,12-13,30H,4-8,10H2,1H3,(H,26,31)(H,27,28)/t12-/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
AZM412#92413

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: 495.323 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.345; 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 · AZM413