Molecule card · MolClass #39382

17410026

17410026: 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: 17410026Mitochondrial Fusion · compound_name
MolClass ID: 39382
InChIKey: MXALSQFALDXYNM-UHFFFAOYSA-N
Canonical SMILES: FC(F)(F)c1cc(n2nc(cc2(n1))c3c(ccs3)n4cccc4)C(F)(F)F
Standard InChI: InChI=1S/C16H8F6N4S/c17-15(18,19)11-8-12(16(20,21)22)26-13(23-11)7-9(24-26)14-10(3-6-27-14)25-4-1-2-5-25/h1-8H
Stored Murcko scaffold: n1cccn2nc(cc12)-c3sccc3-n4cccc4

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.

1128388#14957
17410009#25821
17403011#36582
17410188#36846
24821268#40392

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.319 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.479; 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 · 17410026