Molecule card · MolClass #92487

AZM489

AZM489: 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: 92487
InChIKey: VKNLUKUDQMURBO-LMWURNKKSA-N
Canonical SMILES: [H]C5(CO)(CC([H])(n2nnc1c(nc(nc12)SCCC(F)(F)F)NC4([H])(CC4([H])(c3ccccc3)))C([H])(O)C5([H])(O))
Standard InChI: InChI=1S/C22H25F3N6O3S/c23-22(24,25)6-7-35-21-27-19(26-14-9-13(14)11-4-2-1-3-5-11)16-20(28-21)31(30-29-16)15-8-12(10-32)17(33)18(15)34/h1-5,12-15,17-18,32-34H,6-10H2,(H,26,27,28)/t12-,13+,14-,15-,17-,18+/m1/s1
Stored Murcko scaffold: n1nn(c2ncnc(NC3CC3c4ccccc4)c12)C5CCCC5

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.

AZM465#92464
AZM491#92489

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 154.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 510.534 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.507; 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 · AZM489