Molecule card · MolClass #93066

AZM1088

AZM1088: 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: 93066
InChIKey: BCKLVLDQAAHMQR-UHFFFAOYSA-N
Canonical SMILES: CNc4nc(C)c(c1nc(ncc1(C#N))Nc2cccc(c2)N3CCCCC3)s4
Standard InChI: InChI=1S/C21H23N7S/c1-14-19(29-21(23-2)25-14)18-15(12-22)13-24-20(27-18)26-16-7-6-8-17(11-16)28-9-4-3-5-10-28/h6-8,11,13H,3-5,9-10H2,1-2H3,(H,23,25)(H,24,26,27)
Stored Murcko scaffold: n1csc(c1)-c2nc(ncc2)Nc3cccc(c3)N4CCCCC4

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 118 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.521 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.007; 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 · AZM1088