Structure of molecule 92769

Molecule card · MolClass #92769

AZM788

AZM788: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
92769
InChIKey
ARLXUYKHWSHMLR-SFHVURJKSA-N
Canonical SMILES
[H]C1(CCCN(C1)C(C)C)CN3C(C)=Nc2ccc(cc2C3(=O))c4ccc(cc4)Cl
Standard InChI
InChI=1S/C24H28ClN3O/c1-16(2)27-12-4-5-18(14-27)15-28-17(3)26-23-11-8-20(13-22(23)24(28)29)19-6-9-21(25)10-7-19/h6-11,13,16,18H,4-5,12,14-15H2,1-3H3/t18-/m0/s1
Stored Murcko scaffold
N1=CN([CH]c2cc(ccc12)-c3ccccc3)CC4CNCCC4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
35.91 Ų
CDK 2.12 · 2026-08-19
Molecular weight
409.952 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.111
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 · AZM788