Molecule card · MolClass #92845

AZM866

AZM866: 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: 92845
InChIKey: QYEMDTRCNOFDPK-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc3c(c(C)nn3(c2ccccc2))C(=O)NC4CCOCC4
Standard InChI: InChI=1S/C23H26N4O4S/c1-16-8-10-20(11-9-16)32(29,30)26-22-21(23(28)24-18-12-14-31-15-13-18)17(2)25-27(22)19-6-4-3-5-7-19/h3-11,18,26H,12-15H2,1-2H3,(H,24,28)
Stored Murcko scaffold: n1cc([CH]NC2CCOCC2)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 110.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.544 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.071; 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 · AZM866