Molecule card · MolClass #92674

AZM688

AZM688: 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: 92674
InChIKey: LLEJNWFSXZIFMW-NDEPHWFRSA-N
Canonical SMILES: Cc4cc(F)ccc4(OC1CCN(CC1)CC2CCN(CC2)C(C)(Cc3ccc(F)cc3)C(=O)O)
Standard InChI: InChI=1S/C28H36F2N2O3/c1-20-17-24(30)7-8-26(20)35-25-11-13-31(14-12-25)19-22-9-15-32(16-10-22)28(2,27(33)34)18-21-3-5-23(29)6-4-21/h3-8,17,22,25H,9-16,18-19H2,1-2H3,(H,33,34)/t28-/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
AZM639#92629
AZM642#92631
AZM645#92633
AZM646#92634
AZM675#92661
AZM685#92671
AZM686#92672

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 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.595 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.769; 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 · AZM688