Molecule card · MolClass #43703

24830772

24830772: 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: 24830772Mitochondrial Fusion · compound_name
MolClass ID: 43703
InChIKey: YBXZOFGBMWVTIK-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)c1ccc(cc1)c4c[n+](c2ccc(cc2)Br)c3n4(CCCS3)
Standard InChI: InChI=1S/C22H24BrN2S/c1-22(2,3)17-7-5-16(6-8-17)20-15-25(19-11-9-18(23)10-12-19)21-24(20)13-4-14-26-21/h5-12,15H,4,13-14H2,1-3H3/q+1
Stored Murcko scaffold: S1c2n(c(c[n+]2-c3ccccc3)-c4ccccc4)CCC1

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.

24828495#33896
24828503#38525

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 34.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.41 g/mol; CDK 2.12 · 2026-08-19
XLogP: 9.135; 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 · 24830772