Molecule card · MolClass #92608

AZM618

AZM618: 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: 92608
InChIKey: AFNJCMOFGZACSP-JLTOFOAXSA-N
Canonical SMILES: [H]C34(CCC(CS(=O)(=O)NC1CCN(CC1)c2ccc(cn2)C(F)(F)F)(C(=O)C3)C4(C)(C))
Standard InChI: InChI=1S/C21H28F3N3O3S/c1-19(2)14-5-8-20(19,17(28)11-14)13-31(29,30)26-16-6-9-27(10-7-16)18-4-3-15(12-25-18)21(22,23)24/h3-4,12,14,16,26H,5-11,13H2,1-2H3/t14-,20-/m1/s1
Stored Murcko scaffold: n1ccccc1N2CCC(NSCC34[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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 459.527 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.932; 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 · AZM618