Molecule card · MolClass #49966

22410511

22410511: 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

Imported compound names: 22410511Mitochondrial Fusion · compound_name
MolClass ID: 49966
InChIKey: BBYXGTNYDLKMHP-UHFFFAOYSA-N
Canonical SMILES: CC(C)c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)SC(F)F
Standard InChI: InChI=1S/C16H17F2NO2S2/c1-11(2)12-3-9-15(10-4-12)23(20,21)19-13-5-7-14(8-6-13)22-16(17)18/h3-11,16,19H,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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.441 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.348; 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.

Mitochondrial Fusion
Dataset #19 · 22410511