Molecule card · MolClass #92167

AZM147

AZM147: 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: 92167
InChIKey: MKNGJNHUZSCTJU-UHFFFAOYSA-N
Canonical SMILES: CN1CCC(CC1)Oc5cccc4ncnc(Nc3ccc(OCc2ccccn2)c(c3)Cl)c45
Standard InChI: InChI=1S/C26H26ClN5O2/c1-32-13-10-20(11-14-32)34-24-7-4-6-22-25(24)26(30-17-29-22)31-18-8-9-23(21(27)15-18)33-16-19-5-2-3-12-28-19/h2-9,12,15,17,20H,10-11,13-14,16H2,1H3,(H,29,30,31)
Stored Murcko scaffold: n1cnc(Nc2ccc(OCc3ncccc3)cc2)c4c1cccc4OC5CCNCC5

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: 72.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.971 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.419; 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 · AZM147