Molecule card · MolClass #93046

AZM1068

AZM1068: 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: 93046
InChIKey: UIZHOFJFIOCYLH-UHFFFAOYSA-N
Canonical SMILES: CN(C)CCOc1cc(ccc1Cl)NS(=O)(=O)c2c(cc(cc2Cl)C(F)(F)F)Cl
Standard InChI: InChI=1S/C17H16Cl3F3N2O3S/c1-25(2)5-6-28-15-9-11(3-4-12(15)18)24-29(26,27)16-13(19)7-10(8-14(16)20)17(21,22)23/h3-4,7-9,24H,5-6H2,1-2H3
Stored Murcko scaffold: S(Nc1ccccc1)c2ccccc2

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.

2696970#10342
3622988#12199
1915158#12675
1915521#12759
1915573#12764
1919941#13411
1922907#13681
1014409#17281
299#18813
338#18851
2001#20472
2228#20683
2235#20690
3193#21610
3819#22192
4156#22513
4166#22520
4373#22722
4790#23118
0917-0078#24888

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 67.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 491.741 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.274; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM1068