Molecule card · MolClass #51153

17407131

17407131: 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: 17407131Mitochondrial Fusion · compound_name
MolClass ID: 51153
InChIKey: CGLMMUNUGSJUJK-UHFFFAOYSA-N
Canonical SMILES: CCOc1cccc(c1)c2cc(c3ccccc3(n2))c4nnc(n4(CC))S
Standard InChI: InChI=1S/C21H20N4OS/c1-3-25-20(23-24-21(25)27)17-13-19(22-18-11-6-5-10-16(17)18)14-8-7-9-15(12-14)26-4-2/h5-13H,3-4H2,1-2H3,(H,24,27)
Stored Murcko scaffold: n1nc([nH]c1)-c2cc(nc3ccccc32)-c4ccccc4

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.

24835835#48923
24797270#49499

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.477 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.587; 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 · 17407131