Molecule card · MolClass #92855

AZM876

AZM876: 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: 92855
InChIKey: OJRNTTNUFPSZAN-KRWDZBQOSA-N
Canonical SMILES: [H]C(C)(NC(=O)c2c(C)nn(C(CC)CC)c2(NS(=O)(=O)c1ccc(C)cc1))C(C)(C)C
Standard InChI: InChI=1S/C23H36N4O3S/c1-9-18(10-2)27-21(26-31(29,30)19-13-11-15(3)12-14-19)20(16(4)25-27)22(28)24-17(5)23(6,7)8/h11-14,17-18,26H,9-10H2,1-8H3,(H,24,28)/t17-/m0/s1
Stored Murcko scaffold: n1ccc([nH]1)NSc2ccccc2

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.

AZM836#92817
AZM874#92853
AZM882#92861
AZM912#92891
AZM915#92894
AZM916#92895
AZM922#92901
Cn1nccc1NS(=O)(=O)c1cccc(Cl)c1#154499
Cn1nccc1NS(=O)(=O)c1ccc(cc1)C(C)(C)C#154501

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.624 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.684; 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 · AZM876