Molecule card · MolClass #93067

AZM1089

AZM1089: 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: 93067
InChIKey: DZHBFQMOLIUZMP-UHFFFAOYSA-N
Canonical SMILES: CNc4nc(C)c(c1nc(ncc1(C#N))Nc2cccc(c2)N3CCCN(CC3)C(C)=O)s4
Standard InChI: InChI=1S/C23H26N8OS/c1-15-21(33-23(25-3)27-15)20-17(13-24)14-26-22(29-20)28-18-6-4-7-19(12-18)31-9-5-8-30(10-11-31)16(2)32/h4,6-7,12,14H,5,8-11H2,1-3H3,(H,25,27)(H,26,28,29)
Stored Murcko scaffold: n1csc(c1)-c2nc(ncc2)Nc3cccc(c3)N4CC[N]CCC4

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: 9; 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: 138.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 462.573 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.933; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM1089