Molecule card · MolClass #43144

17408756

17408756: 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: 17408756Mitochondrial Fusion · compound_name
MolClass ID: 43144
InChIKey: CYLLYYISCWKXSS-UHFFFAOYSA-N
Canonical SMILES: CC5(C)(C1CCC5(C)(c2nc(nnc12)SCC(=O)Nc4cccc3ccccc34))
Standard InChI: InChI=1S/C23H24N4OS/c1-22(2)16-11-12-23(22,3)20-19(16)26-27-21(25-20)29-13-18(28)24-17-10-6-8-14-7-4-5-9-15(14)17/h4-10,16H,11-13H2,1-3H3,(H,24,28)
Stored Murcko scaffold: n1nc2c(nc1SC[CH]Nc3cccc4ccccc43)C5CCC2C5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.53 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.468; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17408756