Molecule card · MolClass #92954

AZM975

AZM975: 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: 92954
InChIKey: OMWNFYWEMXUREB-LLVKDONJSA-N
Canonical SMILES: [H]C1(C)(CN(CCN1S(=O)(=O)c2ccc(cc2Cl)C(N)=O)c3ccc(F)cc3C(F)(F)F)
Standard InChI: InChI=1S/C19H18ClF4N3O3S/c1-11-10-26(16-4-3-13(21)9-14(16)19(22,23)24)6-7-27(11)31(29,30)17-5-2-12(18(25)28)8-15(17)20/h2-5,8-9,11H,6-7,10H2,1H3,(H2,25,28)/t11-/m1/s1
Stored Murcko scaffold: S(c1ccccc1)N2CCN(c3ccccc3)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.

2137806#10434
1262216#10533
1202293#10561
2206049#10729
3003-0752#24902
24786638#49740
4255971#52113
Brc1ccc(c(Br)c1)S(=O)(=O)N1CCN(CC1)c1ccccc1#153492
[O-][N+](=O)c1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccc(OC)cc1#153561
COc1ccccc1N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(F)(F)F#154907
COc1ccccc1N1CCN(CC1)S(=O)(=O)c1cc(C)c(Cl)cc1C#154911

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.878 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.096; 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 · AZM975