Molecule card · MolClass #92616

AZM626

AZM626: 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: 92616
InChIKey: BIGFWEQSIPWGGT-JOCHJYFZSA-N
Canonical SMILES: [H]C(C)(C2=Nc3ccccc3(C(=O)N2(c1ccc(cc1)OCC)))N(Cc4cccnc4)C(=O)Cc5ccc(cc5)C(F)(F)F
Standard InChI: InChI=1S/C33H29F3N4O3/c1-3-43-27-16-14-26(15-17-27)40-31(38-29-9-5-4-8-28(29)32(40)42)22(2)39(21-24-7-6-18-37-20-24)30(41)19-23-10-12-25(13-11-23)33(34,35)36/h4-18,20,22H,3,19,21H2,1-2H3/t22-/m1/s1
Stored Murcko scaffold: n1cccc(c1)CN([CH]Cc2ccccc2)CC3=Nc4ccccc4[CH]N3c5ccccc5

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 586.605 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.731; 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 · AZM626