Molecule card · MolClass #92835

AZM855

AZM855: 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: 92835
InChIKey: NDPIIMOHNSUYSI-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc3c(c(C)nn3(c2ccccc2))C(=O)NC4CCCCC4
Standard InChI: InChI=1S/C24H28N4O3S/c1-17-13-15-21(16-14-17)32(30,31)27-23-22(24(29)25-19-9-5-3-6-10-19)18(2)26-28(23)20-11-7-4-8-12-20/h4,7-8,11-16,19,27H,3,5-6,9-10H2,1-2H3,(H,25,29)
Stored Murcko scaffold: n1cc([CH]NC2CCCCC2)c(NSc3ccccc3)n1-c4ccccc4

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.

AZM850#92830
AZM856#92836
AZM860#92840

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.571 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.546; 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 · AZM855