Molecule card · MolClass #43690

22411353

22411353: 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

Imported compound names: 22411353Mitochondrial Fusion · compound_name
MolClass ID: 43690
InChIKey: QLWLTAJPTCNJBZ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NC4c3cccc2cccc(c23)C4Sc5nc(C)cc(C)n5
Standard InChI: InChI=1S/C25H23N3O2S2/c1-15-10-12-19(13-11-15)32(29,30)28-23-20-8-4-6-18-7-5-9-21(22(18)20)24(23)31-25-26-16(2)14-17(3)27-25/h4-14,23-24,28H,1-3H3
Stored Murcko scaffold: n1cccnc1SC2c3cccc4cccc(c43)C2NSc5ccccc5

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.

17508000#43151
17506015#43795
17503726#44685

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 105.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.602 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.66; 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.

Mitochondrial Fusion
Dataset #19 · 22411353