Molecule card · MolClass #92618

AZM628

AZM628: 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: 92618
InChIKey: GDQQUDANFRCFMF-HXUWFJFHSA-N
Canonical SMILES: [H]C1(CCCCN1)C(=O)N2CCN(CC2)c5nc3ncccc3c(NCc4ccc(cc4Cl)Cl)n5
Standard InChI: InChI=1S/C24H27Cl2N7O/c25-17-7-6-16(19(26)14-17)15-29-22-18-4-3-9-28-21(18)30-24(31-22)33-12-10-32(11-13-33)23(34)20-5-1-2-8-27-20/h3-4,6-7,9,14,20,27H,1-2,5,8,10-13,15H2,(H,28,29,30,31)/t20-/m1/s1
Stored Murcko scaffold: n1cccc2c1nc(nc2NCc3ccccc3)N4CCN([CH]C5NCCCC5)CC4

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: 8; 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: 86.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.424 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.113; 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 · AZM628