Molecule card · MolClass #92947

AZM968

AZM968: 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: 92947
InChIKey: AFADWEMXXIYGCL-UHFFFAOYSA-N
Canonical SMILES: Cn1c(nnc1C23(CCC(CC2)(CC3)c4noc(n4)c5ccc(F)cc5))c6ccccc6C(F)(F)F
Standard InChI: InChI=1S/C26H23F4N5O/c1-35-20(18-4-2-3-5-19(18)26(28,29)30)32-33-23(35)25-13-10-24(11-14-25,12-15-25)22-31-21(36-34-22)16-6-8-17(27)9-7-16/h2-9H,10-15H2,1H3
Stored Murcko scaffold: n1nc([nH]c1-c2ccccc2)C34CCC(c5noc(n5)-c6ccccc6)(CC3)CC4

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: 3; 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: 69.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 497.488 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.492; 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 · AZM968