Molecule card · MolClass #92779

AZM798

AZM798: 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: 92779
InChIKey: BKUBTORKXDPOIU-UHFFFAOYSA-N
Canonical SMILES: CC(C)N(CCNCCc1ccc(O)c2NC(=O)Sc12)C(=O)CCOCCc3ccccc3
Standard InChI: InChI=1S/C25H33N3O4S/c1-18(2)28(22(30)12-17-32-16-11-19-6-4-3-5-7-19)15-14-26-13-10-20-8-9-21(29)23-24(20)33-25(31)27-23/h3-9,18,26,29H,10-17H2,1-2H3,(H,27,31)
Stored Murcko scaffold: [N]([CH]CCOCCc1ccccc1)CCNCCc2cccc3N[CH]Sc32

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.

AZM656#92644
AZM668#92656
AZM671#92659
AZM812#92793
AZM814#92795

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 471.614 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.949; 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 · AZM798