Molecule card · MolClass #92604

AZM614

AZM614: 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: 92604
InChIKey: KGOUMVFYXYCYPF-OXQOHEQNSA-N
Canonical SMILES: [H]C34(CCC(CS(=O)(=O)N1CCN(CC1)c2ccc(C#N)cn2)(C(=O)C3)C4(C)(C))
Standard InChI: InChI=1S/C20H26N4O3S/c1-19(2)16-5-6-20(19,17(25)11-16)14-28(26,27)24-9-7-23(8-10-24)18-4-3-15(12-21)13-22-18/h3-4,13,16H,5-11,14H2,1-2H3/t16-,20-/m1/s1
Stored Murcko scaffold: n1ccccc1N2CCN(SCC34[CH]CC(CC3)C4)CC2

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.

AZM571#92565
AZM617#92607

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.512 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.216; 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 · AZM614