Molecule card · MolClass #92428

AZM428

AZM428: 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: 92428
InChIKey: JPDUMUHTXIBGHJ-MRXNPFEDSA-N
Canonical SMILES: [H]C(O)(CNC(=O)C1=CNC(=O)c2cc(ccc12)S(=O)(=O)N(C)C)CN3CCC(CC3)Oc4ccc(c(c4)Cl)Cl
Standard InChI: InChI=1S/C26H30Cl2N4O6S/c1-31(2)39(36,37)19-4-5-20-21(12-19)25(34)30-14-22(20)26(35)29-13-16(33)15-32-9-7-17(8-10-32)38-18-3-6-23(27)24(28)11-18/h3-6,11-12,14,16-17,33H,7-10,13,15H2,1-2H3,(H,29,35)(H,30,34)/t16-/m1/s1
Stored Murcko scaffold: O(c1ccccc1)C2CCN(CCCN[CH]C3=CN[CH]c4ccccc43)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.

AZM305#92308
AZM418#92419
AZM426#92426
AZM427#92427
AZM430#92430
AZM431#92431
AZM432#92432
AZM438#92438
AZM440#92440
AZM467#92466
AZM468#92467
AZM469#92468
AZM481#92479
AZM485#92483

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 597.513 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.09; 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 · AZM428