Molecule card · MolClass #92580

AZM589

AZM589: 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: 92580
InChIKey: QIUVHPATBGGVRR-SANMLTNESA-N
Canonical SMILES: [H]C(Cc1cccc(C#N)c1)(C(O)=O)N2CCC(CC2)CN3CCC(CC3)Oc4ccc(c(c4)Cl)Cl
Standard InChI: InChI=1S/C27H31Cl2N3O3/c28-24-5-4-23(16-25(24)29)35-22-8-10-31(11-9-22)18-19-6-12-32(13-7-19)26(27(33)34)15-20-2-1-3-21(14-20)17-30/h1-5,14,16,19,22,26H,6-13,15,18H2,(H,33,34)/t26-/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.

AZM411#92412
AZM459#92459
AZM511#92508
AZM512#92509
AZM514#92511
AZM588#92579
AZM592#92583
AZM593#92584
AZM600#92590
AZM602#92592
AZM606#92596
AZM615#92605
AZM639#92629
AZM642#92631
AZM645#92633
AZM646#92634
AZM675#92661
AZM685#92671
AZM686#92672
AZM688#92674

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 76.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 516.46 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.078; 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 · AZM589