Molecule card · MolClass #92863

AZM884

AZM884: 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: 92863
InChIKey: ZAEOSRJQGLBEGF-UHFFFAOYSA-N
Canonical SMILES: CCC(CC)NC(=O)c3nnn(c1ccccc1)c3(NS(=O)(=O)c2ccc(C)cc2)
Standard InChI: InChI=1S/C21H25N5O3S/c1-4-16(5-2)22-21(27)19-20(26(25-23-19)17-9-7-6-8-10-17)24-30(28,29)18-13-11-15(3)12-14-18/h6-14,16,24H,4-5H2,1-3H3,(H,22,27)
Stored Murcko scaffold: n1nn(-c2ccccc2)c(c1)NSc3ccccc3

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 427.522 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.594; 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 · AZM884