Molecule card · MolClass #92778

AZM797

AZM797: 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: 92778
InChIKey: FEFYXGFJVNPYLY-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1c2ccc(nc2)C(=O)NCC3CC3)C(=O)NC4CC4
Standard InChI: InChI=1S/C21H23N3O2/c1-13-2-5-15(20(25)24-17-7-8-17)10-18(13)16-6-9-19(22-12-16)21(26)23-11-14-3-4-14/h2,5-6,9-10,12,14,17H,3-4,7-8,11H2,1H3,(H,23,26)(H,24,25)
Stored Murcko scaffold: n1cc(ccc1[CH]NCC2CC2)-c3cccc([CH]NC4CC4)c3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.427 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.327; 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 · AZM797