Molecule card · MolClass #92669

AZM683

AZM683: 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: 92669
InChIKey: GVIQKWLMPCWEFN-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)NC(=O)c2cccc(c2)Cc4c(C)nn(CCO)c4(c3ccccc3)
Standard InChI: InChI=1S/C27H27N3O3/c1-19-25(26(30(29-19)14-15-31)21-9-4-3-5-10-21)17-20-8-6-11-22(16-20)27(32)28-23-12-7-13-24(18-23)33-2/h3-13,16,18,31H,14-15,17H2,1-2H3,(H,28,32)
Stored Murcko scaffold: n1cc(c([nH]1)-c2ccccc2)Cc3cccc([CH]Nc4ccccc4)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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 441.523 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.618; 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 · AZM683