Molecule card · MolClass #93057

AZM1079

AZM1079: 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: 93057
InChIKey: GTYVVZQCJTWZAE-UHFFFAOYSA-N
Canonical SMILES: CCc2nc1ccc(cn1c2N(C)Cc3cccs3)C(=O)NCc4ccc5OCOc5(c4)
Standard InChI: InChI=1S/C24H24N4O3S/c1-3-19-24(27(2)14-18-5-4-10-32-18)28-13-17(7-9-22(28)26-19)23(29)25-12-16-6-8-20-21(11-16)31-15-30-20/h4-11,13H,3,12,14-15H2,1-2H3,(H,25,29)
Stored Murcko scaffold: n1cc(NCc2sccc2)n3cc(ccc13)[CH]NCc4ccc5OCOc5c4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.539 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.453; 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 · AZM1079