Molecule card · MolClass #49459

24802174

24802174: 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: 24802174Mitochondrial Fusion · compound_name
MolClass ID: 49459
InChIKey: PAWMDFURAZONCN-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc2c(c1)C(C)=CC(C)(C)N2S(=O)(=O)c3ccc(C)cc3
Standard InChI: InChI=1S/C21H25NO3S/c1-6-25-17-9-12-20-19(13-17)16(3)14-21(4,5)22(20)26(23,24)18-10-7-15(2)8-11-18/h7-14H,6H2,1-5H3
Stored Murcko scaffold: S(c1ccccc1)N2c3ccccc3C=CC2

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.

14723293#51889
14723271#51910
14723286#51911

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.495 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.491; 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 · 24802174