Molecule card · MolClass #50142

22406175

22406175: 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: 22406175Mitochondrial Fusion · compound_name
MolClass ID: 50142
InChIKey: CFIYJXLBYHAXKF-OVCLIPMQSA-N
Canonical SMILES: CC(C)NC(NN=CC1=CCC2CC1C2(C)(C))=S
Standard InChI: InChI=1S/C14H23N3S/c1-9(2)16-13(18)17-15-8-10-5-6-11-7-12(10)14(11,3)4/h5,8-9,11-12H,6-7H2,1-4H3,(H2,16,17,18)/b15-8+
Stored Murcko scaffold: C1=CC2CC(C1)C2

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.

1845-30-3#3782
80-56-8#5867
1845-30-3#8697
80-56-8#8959
3214346#11712
ZINC08952439#23905
26657434#31622
22411184#49957

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 265.419 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.766; 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 · 22406175