Molecule card · MolClass #43518

22411720

22411720: 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: 22411720Mitochondrial Fusion · compound_name
MolClass ID: 43518
InChIKey: BQFVDBOGHQBDCY-UHFFFAOYSA-N
Canonical SMILES: CCC(C(=O)NC1CCCCC1)n2c4cnccc4(nc2SCc3ccc(F)cc3)
Standard InChI: InChI=1S/C23H27FN4OS/c1-2-20(22(29)26-18-6-4-3-5-7-18)28-21-14-25-13-12-19(21)27-23(28)30-15-16-8-10-17(24)11-9-16/h8-14,18,20H,2-7,15H2,1H3,(H,26,29)
Stored Murcko scaffold: n1ccc2nc(SCc3ccccc3)n(c2c1)C[CH]NC4CCCCC4

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.

22411718#43354
22411721#44869

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.552 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.611; 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 · 22411720