Molecule card · MolClass #92612

AZM622

AZM622: 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: 92612
InChIKey: RNYPICBYZMHNQT-UHFFFAOYSA-N
Canonical SMILES: COc3ccc(COc2nc(cnc2(NS(=O)(=O)c1ccc(C)cc1))Br)cc3(OCCN(C)C)
Standard InChI: InChI=1S/C23H27BrN4O5S/c1-16-5-8-18(9-6-16)34(29,30)27-22-23(26-21(24)14-25-22)33-15-17-7-10-19(31-4)20(13-17)32-12-11-28(2)3/h5-10,13-14H,11-12,15H2,1-4H3,(H,25,27)
Stored Murcko scaffold: n1ccnc(NSc2ccccc2)c1OCc3ccccc3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 551.455 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.031; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM622