Molecule card · MolClass #92393

AZM391

AZM391: 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: 92393
InChIKey: RBMGZPYCDQPSLS-AWEZNQCLSA-N
Canonical SMILES: [H]C1(O)(CON(C1)C(=O)c5c(Cn2c3ccccc3(nc2(NC)))sc4c5(C(=O)N(C)C(=O)N4(CC(C)C)))
Standard InChI: InChI=1S/C24H28N6O5S/c1-13(2)9-29-22-19(20(32)27(4)24(29)34)18(21(33)30-10-14(31)12-35-30)17(36-22)11-28-16-8-6-5-7-15(16)26-23(28)25-3/h5-8,13-14,31H,9-12H2,1-4H3,(H,25,26)/t14-/m0/s1
Stored Murcko scaffold: n1cnc2sc(c([CH]N3OCCC3)c2c1)Cn4cnc5ccccc54

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 148.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 512.583 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.067; 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 · AZM391