Molecule card · MolClass #92923

AZM944

AZM944: 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: 92923
InChIKey: BRKCAVQLAJCUTK-SFHVURJKSA-N
Canonical SMILES: [H]C1(COCCN1)C(=O)NCc2cccc(c2)Cn5nc(NS(=O)(=O)c3ccc(Cl)s3)c4c(cccc45)OC
Standard InChI: InChI=1S/C25H26ClN5O5S2/c1-35-20-7-3-6-19-23(20)24(30-38(33,34)22-9-8-21(26)37-22)29-31(19)14-17-5-2-4-16(12-17)13-28-25(32)18-15-36-11-10-27-18/h2-9,12,18,27H,10-11,13-15H2,1H3,(H,28,32)(H,29,30)/t18-/m0/s1
Stored Murcko scaffold: n1c(NSc2sccc2)c3ccccc3n1Cc4cccc(c4)CN[CH]C5NCCOC5

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.

AZM943#92922

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 160.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 576.091 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.292; 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 · AZM944