Molecule card · MolClass #92552

AZM556

AZM556: 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: 92552
InChIKey: QNBONRHBWWFPLO-UHFFFAOYSA-N
Canonical SMILES: CCCCC(CC)CNC(=O)c1cc(ccc1Cl)N2N=CC(=O)NC2(=O)
Standard InChI: InChI=1S/C18H23ClN4O3/c1-3-5-6-12(4-2)10-20-17(25)14-9-13(7-8-15(14)19)23-18(26)22-16(24)11-21-23/h7-9,11-12H,3-6,10H2,1-2H3,(H,20,25)(H,22,24,26)
Stored Murcko scaffold: N1=C[CH]N[CH]N1c2ccccc2

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.

49666254#29955
24817126#37261
24819863#38275

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.854 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.383; 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 · AZM556