Molecule card · MolClass #92579
AZM588
AZM588: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 92579
- InChIKey
- MANRLQSCJCTMOZ-VWLOTQADSA-N
- Canonical SMILES
- [H]C(Cc1cccc(F)c1)(C(O)=O)N2CCC(CC2)CN3CCC(CC3)Oc4ccc(c(c4)Cl)Cl
- Standard InChI
- InChI=1S/C26H31Cl2FN2O3/c27-23-5-4-22(16-24(23)28)34-21-8-10-30(11-9-21)17-18-6-12-31(13-7-18)25(26(32)33)15-19-2-1-3-20(29)14-19/h1-5,14,16,18,21,25H,6-13,15,17H2,(H,32,33)/t25-/m0/s1
- Stored Murcko scaffold
- O(c1ccccc1)C2CCN(CC2)CC3CCN(CCc4ccccc4)CC3
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 509.441 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.516
- 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 · AZM588