Molecule card · MolClass #36699

24800031

24800031: 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: 24800031Mitochondrial Fusion · compound_name
MolClass ID: 36699
InChIKey: YIYYNWNCJZVDNK-UHFFFAOYSA-N
Canonical SMILES: CC(C)n3nc(C)c(CN2CCN(Cc1ccsc1)C(CCO)C2)c3(C)
Standard InChI: InChI=1S/C20H32N4OS/c1-15(2)24-17(4)20(16(3)21-24)13-22-7-8-23(19(12-22)5-9-25)11-18-6-10-26-14-18/h6,10,14-15,19,25H,5,7-9,11-13H2,1-4H3
Stored Murcko scaffold: n1cc(c[nH]1)CN2CCN(Cc3cscc3)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.

24799525#26862
24797956#37103

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.561 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.034; 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 · 24800031