Molecule card · MolClass #92687

AZM703

AZM703: 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: 92687
InChIKey: DBMFNEZMJWKKPU-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1ncc(F)s1)C(CC2CCOCC2)c3ccc(cc3)S(=O)(=O)C4CC4
Standard InChI: InChI=1S/C20H23FN2O4S2/c21-18-12-22-20(28-18)23-19(24)17(11-13-7-9-27-10-8-13)14-1-3-15(4-2-14)29(25,26)16-5-6-16/h1-4,12-13,16-17H,5-11H2,(H,22,23,24)
Stored Murcko scaffold: n1ccsc1N[CH]C(c2ccc(SC3CC3)cc2)CC4CCOCC4

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: 6; 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: 121.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.539 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.696; 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 · AZM703