Molecule card · MolClass #92689

AZM705

AZM705: 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: 92689
InChIKey: PMJJWQOFHOTBIY-NRFANRHFSA-N
Canonical SMILES: [H]C(O)(CNCCSCCCNCCc1ccc(CC)cc1)c2ccc(O)c3NC(=O)Sc23
Standard InChI: InChI=1S/C24H33N3O3S2/c1-2-17-4-6-18(7-5-17)10-12-25-11-3-14-31-15-13-26-16-21(29)19-8-9-20(28)22-23(19)32-24(30)27-22/h4-9,21,25-26,28-29H,2-3,10-16H2,1H3,(H,27,30)/t21-/m0/s1
Stored Murcko scaffold: S1[CH]Nc2cccc(c12)CCNCCSCCCNCCc3ccccc3

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.

AZM684#92670
AZM707#92691
AZM710#92694
AZM712#92696
AZM721#92705

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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 144.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.67 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 · AZM705