Molecule card · MolClass #92846

AZM867

AZM867: 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: 92846
InChIKey: FUYOZZGSCQXNCB-YQQAZPJKSA-N
Canonical SMILES: [H]C(N)(Cc1cccs1)C(=O)NC3(C#N)(CC3([H])(c2ccccc2))
Standard InChI: InChI=1S/C17H17N3OS/c18-11-17(10-14(17)12-5-2-1-3-6-12)20-16(21)15(19)9-13-7-4-8-22-13/h1-8,14-15H,9-10,19H2,(H,20,21)/t14-,15-,17+/m0/s1
Stored Murcko scaffold: s1cccc1CC[CH]NC2CC2c3ccccc3

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: 4; 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: 107.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 311.403 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.808; 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 · AZM867