Molecule card · MolClass #92970

AZM991

AZM991: 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: 92970
InChIKey: UJBBXJZFCDYIQF-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C(=O)NCc2cn(nn2)c4cc(C)nc3ccc(cc34)OC
Standard InChI: InChI=1S/C22H21N5O3/c1-14-10-21(19-11-18(30-3)8-9-20(19)24-14)27-13-16(25-26-27)12-23-22(28)15-4-6-17(29-2)7-5-15/h4-11,13H,12H2,1-3H3,(H,23,28)
Stored Murcko scaffold: n1nn(cc1CN[CH]c2ccccc2)-c3ccnc4ccccc43

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 403.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.902; 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 · AZM991