Molecule card · MolClass #92649

AZM661

AZM661: 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: 92649
InChIKey: FDGBGRZYIGYTBW-HOTGVXAUSA-N
Canonical SMILES: [H]C2(C)(CN(CCN2(C(=O)Cc1ccc(cc1)Cl))Cc3cc(ccc3(OC([H])(C)C(=O)O))Cl)
Standard InChI: InChI=1S/C23H26Cl2N2O4/c1-15-13-26(9-10-27(15)22(28)11-17-3-5-19(24)6-4-17)14-18-12-20(25)7-8-21(18)31-16(2)23(29)30/h3-8,12,15-16H,9-11,13-14H2,1-2H3,(H,29,30)/t15-,16-/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
AZM662#92650
AZM663#92651
AZM666#92654
AZM678#92664

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: 70.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 465.37 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.261; 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 · AZM661