Molecule card · MolClass #92793

AZM812

AZM812: 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: 92793
InChIKey: UBQPAESFNPFFSQ-UHFFFAOYSA-N
Canonical SMILES: CCN(CCNCCc1ccc(O)c2NC(=O)Sc12)C(=O)CCOCCc3ccccc3
Standard InChI: InChI=1S/C24H31N3O4S/c1-2-27(21(29)12-17-31-16-11-18-6-4-3-5-7-18)15-14-25-13-10-19-8-9-20(28)22-23(19)32-24(30)26-22/h3-9,25,28H,2,10-17H2,1H3,(H,26,30)
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
AZM798#92779
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: 457.588 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.489; 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 · AZM812