Molecule card · MolClass #92700

AZM716

AZM716: 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: 92700
InChIKey: PVJNMWAQIUNUKH-QFIPXVFZSA-N
Canonical SMILES: [H]C(O)(CNCCc2cccc(CNCc1ccccc1Cl)c2)c3ccc(O)c4NC(=O)Sc34
Standard InChI: InChI=1S/C25H26ClN3O3S/c26-20-7-2-1-6-18(20)14-28-13-17-5-3-4-16(12-17)10-11-27-15-22(31)19-8-9-21(30)23-24(19)33-25(32)29-23/h1-9,12,22,27-28,30-31H,10-11,13-15H2,(H,29,32)/t22-/m0/s1
Stored Murcko scaffold: S1[CH]Nc2cccc(c12)CCNCCc3cccc(c3)CNCc4ccccc4

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.

AZM744#92726
AZM745#92727
AZM747#92729
AZM748#92730

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.012 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.864; 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 · AZM716