Molecule card · MolClass #35754

24816159

24816159: 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: 24816159Mitochondrial Fusion · compound_name
MolClass ID: 35754
InChIKey: NIGARXRJMKQBDE-UHFFFAOYSA-N
Canonical SMILES: CCc1ccc(cc1)[N+]=4CC(O)(c2cccs2)N3CCCSC3=4
Standard InChI: InChI=1S/C18H21N2OS2/c1-2-14-6-8-15(9-7-14)19-13-18(21,16-5-3-11-22-16)20-10-4-12-23-17(19)20/h3,5-9,11,21H,2,4,10,12-13H2,1H3/q+1
Stored Murcko scaffold: s1cccc1C2N3C(SCCC3)=[N+](c4ccccc4)C2

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.

24816160#25954
24816158#35682
OC1(C[N+](=C2SCCCN21)c1ccc(Br)cc1)c1sccc1#151696

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.505 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.551; 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 · 24816159