Molecule card · MolClass #92635

AZM647

AZM647: 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: 92635
InChIKey: AFHZNYOZSHABDK-CALCHBBNSA-N
Canonical SMILES: [H]C3(C)(CN(Cc1cc(ccc1(OCC(=O)O))Cl)CC([H])(C)N3(C(=O)Cc2ccccc2))
Standard InChI: InChI=1S/C23H27ClN2O4/c1-16-12-25(14-19-11-20(24)8-9-21(19)30-15-23(28)29)13-17(2)26(16)22(27)10-18-6-4-3-5-7-18/h3-9,11,16-17H,10,12-15H2,1-2H3,(H,28,29)/t16-,17+
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.

AZM650#92638
AZM655#92643
AZM660#92648
AZM661#92649
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: 430.925 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.573; 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 · AZM647