Molecule card · MolClass #92664

AZM678

AZM678: 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: 92664
InChIKey: UTYMAGFCZOUQSX-HNNXBMFYSA-N
Canonical SMILES: [H]C2(C)(CN(CCN2(C(=O)Cc1ccc(cc1)Cl))Cc3cc(ccc3(CC(=O)O))Cl)
Standard InChI: InChI=1S/C22H24Cl2N2O3/c1-15-13-25(14-18-11-20(24)7-4-17(18)12-22(28)29)8-9-26(15)21(27)10-16-2-5-19(23)6-3-16/h2-7,11,15H,8-10,12-14H2,1H3,(H,28,29)/t15-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C[CH]N2CCN(Cc3ccccc3)CC2

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.

AZM647#92635
AZM650#92638
AZM655#92643
AZM660#92648
AZM661#92649
AZM662#92650
AZM663#92651
AZM666#92654

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.344 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.865; 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 · AZM678