Molecule card · MolClass #12759

1915521

1915521: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 12759
InChIKey: YGUAAIYZYQDTNU-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)C(F)(F)F
Standard InChI: InChI=1S/C17H18F3NO2S/c1-16(2,3)12-7-9-15(10-8-12)24(22,23)21-14-6-4-5-13(11-14)17(18,19)20/h4-11,21H,1-3H3
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
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
24823302#29524

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 54.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.392 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.963; 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.

Xenopus Actin Polymerization
Dataset #12 · 1915521