Molecule card · MolClass #92118

AZM82

AZM82: 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: 92118
InChIKey: WWZPQCDNQYPEIV-UHFFFAOYSA-N
Canonical SMILES: N#CCC(CNc1ncc(cc1Cl)C(F)(F)F)OC(=O)c2c(F)cccc2(F)
Standard InChI: InChI=1S/C17H11ClF5N3O2/c18-11-6-9(17(21,22)23)7-25-15(11)26-8-10(4-5-24)28-16(27)14-12(19)2-1-3-13(14)20/h1-3,6-7,10H,4,8H2,(H,25,26)
Stored Murcko scaffold: n1ccccc1NCCO[CH]c2ccccc2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 419.734 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.449; 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 · AZM82