Molecule card · MolClass #48809

22411631

22411631: 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: 22411631Mitochondrial Fusion · compound_name
MolClass ID: 48809
InChIKey: MOUPBNQSBKZOCI-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n3c(Cn2nc(cc2(C))C(F)(F)F)nnc3S
Standard InChI: InChI=1S/C15H14F3N5OS/c1-9-7-12(15(16,17)18)21-22(9)8-13-19-20-14(25)23(13)10-3-5-11(24-2)6-4-10/h3-7H,8H2,1-2H3,(H,20,25)
Stored Murcko scaffold: n1nc(n(c1)-c2ccccc2)Cn3nccc3

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.

22414124#29723
14727697#39336
14727344#41640
17388589#47035
22411645#47216
17387423#47226

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.366 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.633; 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 · 22411631