Molecule card · MolClass #92968

AZM989

AZM989: 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: 92968
InChIKey: SFCSGOORFFORDY-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2nc(C)cc(c2(c1))n3cc(CNC(C)=O)nn3
Standard InChI: InChI=1S/C16H17N5O2/c1-10-6-16(14-7-13(23-3)4-5-15(14)18-10)21-9-12(19-20-21)8-17-11(2)22/h4-7,9H,8H2,1-3H3,(H,17,22)
Stored Murcko scaffold: n1nn(cc1)-c2ccnc3ccccc32

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 311.339 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.27; 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 · AZM989