Molecule card · MolClass #92183

AZM168

AZM168: 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: 92183
InChIKey: SEEKYKYALFEEOJ-UHFFFAOYSA-N
Canonical SMILES: [H]n1nnc(n1)c5ccccc5(c2ccc(cc2)CN3C(=O)C=C(C=C3(CCC))OCc4ccccc4)
Standard InChI: InChI=1S/C29H27N5O2/c1-2-8-24-17-25(36-20-22-9-4-3-5-10-22)18-28(35)34(24)19-21-13-15-23(16-14-21)26-11-6-7-12-27(26)29-30-32-33-31-29/h3-7,9-18H,2,8,19-20H2,1H3,(H,30,31,32,33)
Stored Murcko scaffold: n1nc(n[nH]1)-c2ccccc2-c3ccc(cc3)CN4C=CC(OCc5ccccc5)=C[CH]4

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 477.558 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.138; 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 · AZM168