Molecule card · MolClass #92632

AZM644

AZM644: 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: 92632
InChIKey: KWDRPQHLCCZECW-UHFFFAOYSA-N
Canonical SMILES: OC(=O)c3ccccc3(c1ccc(c(c1)C(=O)NCC2(O)(CCCCCC2))Cl)
Standard InChI: InChI=1S/C22H24ClNO4/c23-19-10-9-15(16-7-3-4-8-17(16)21(26)27)13-18(19)20(25)24-14-22(28)11-5-1-2-6-12-22/h3-4,7-10,13,28H,1-2,5-6,11-12,14H2,(H,24,25)(H,26,27)
Stored Murcko scaffold: c1ccc(cc1)-c2cccc([CH]NCC3CCCCCC3)c2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.884 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.286; 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 · AZM644