Molecule card · MolClass #35759

24788872

24788872: 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: 24788872Mitochondrial Fusion · compound_name
MolClass ID: 35759
InChIKey: FRPCKTMDUPTDTP-UHFFFAOYSA-N
Canonical SMILES: OC3(C[N+](c1ccccc1)=C2N3(CCS2))(c4ccc(cc4)Br)
Standard InChI: InChI=1S/C17H16BrN2OS/c18-14-8-6-13(7-9-14)17(21)12-19(15-4-2-1-3-5-15)16-20(17)10-11-22-16/h1-9,21H,10-12H2/q+1
Stored Murcko scaffold: S1C=2N(CC1)C(c3ccccc3)C[N+]2c4ccccc4

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.

17515670#25990
17515778#35761
OC1(C[N+](=C2SCCN21)c1ccccc1)c1ccc(Cl)cc1#151694

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.292 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.028; 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 · 24788872