Molecule card · MolClass #92860

AZM881

AZM881: 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: 92860
InChIKey: OXMJHPPXJIHMMG-KRWDZBQOSA-N
Canonical SMILES: [H]C(C)(NC(=O)c3c(C)nn(c1ccccc1)c3(NS(=O)(=O)C2CCCCC2))C(C)(C)C
Standard InChI: InChI=1S/C23H34N4O3S/c1-16-20(22(28)24-17(2)23(3,4)5)21(27(25-16)18-12-8-6-9-13-18)26-31(29,30)19-14-10-7-11-15-19/h6,8-9,12-13,17,19,26H,7,10-11,14-15H2,1-5H3,(H,24,28)/t17-/m0/s1
Stored Murcko scaffold: n1ccc(NSC2CCCCC2)n1-c3ccccc3

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.

No other molecules currently have this stored scaffold.

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.608 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.361; 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 · AZM881