Molecule card · MolClass #92104

AZM51

AZM51: 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: 92104
InChIKey: ARCOMIDVSXCMLF-UHFFFAOYSA-N
Canonical SMILES: CC(C)NC(=O)c1ccc3c(c1)nc(nc3(Nc2ccc(cc2)Cl))N4CCOCC4
Standard InChI: InChI=1S/C22H24ClN5O2/c1-14(2)24-21(29)15-3-8-18-19(13-15)26-22(28-9-11-30-12-10-28)27-20(18)25-17-6-4-16(23)5-7-17/h3-8,13-14H,9-12H2,1-2H3,(H,24,29)(H,25,26,27)
Stored Murcko scaffold: n1c(nc(Nc2ccccc2)c3ccccc13)N4CCOCC4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.912 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.591; 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 · AZM51