Molecule card · MolClass #92629

AZM639

AZM639: 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: 92629
InChIKey: GEMBQNHUTJFAFL-VWLOTQADSA-N
Canonical SMILES: [H]C(Cc1ccc(F)cc1)(C(=O)O)N2CCC(CC2)CN3CCC(CC3)Oc4ccc(C#N)c(c4(C))Cl
Standard InChI: InChI=1S/C28H33ClFN3O3/c1-19-26(7-4-22(17-31)27(19)29)36-24-10-12-32(13-11-24)18-21-8-14-33(15-9-21)25(28(34)35)16-20-2-5-23(30)6-3-20/h2-7,21,24-25H,8-16,18H2,1H3,(H,34,35)/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.

AZM411#92412
AZM459#92459
AZM511#92508
AZM512#92509
AZM514#92511
AZM588#92579
AZM589#92580
AZM592#92583
AZM593#92584
AZM600#92590
AZM602#92592
AZM606#92596
AZM615#92605
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: 514.032 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.843; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM639