Molecule card · MolClass #92607

AZM617

AZM617: 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: 92607
InChIKey: PQZARRWRPXKNAY-DYESRHJHSA-N
Canonical SMILES: [H]C34(CCC(CS(=O)(=O)N1CCN(CC1)c2ccc(cn2)C(C)=O)(C(=O)C3)C4(C)(C))
Standard InChI: InChI=1S/C21H29N3O4S/c1-15(25)16-4-5-19(22-13-16)23-8-10-24(11-9-23)29(27,28)14-21-7-6-17(12-18(21)26)20(21,2)3/h4-5,13,17H,6-12,14H2,1-3H3/t17-,21-/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
AZM614#92604

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 419.54 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.37; 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 · AZM617