Structure of molecule 50229

Molecule card · MolClass #50229

22403027

22403027: 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
22403027Mitochondrial Fusion · compound_name
MolClass ID
50229
InChIKey
FULKVJOQCNRHDQ-UHFFFAOYSA-N
Canonical SMILES
CCOc1ccc(cc1)NC(NN(C)C(Nc2ccc(cc2)OCC)=S)=S
Standard InChI
InChI=1S/C19H24N4O2S2/c1-4-24-16-10-6-14(7-11-16)20-18(26)22-23(3)19(27)21-15-8-12-17(13-9-15)25-5-2/h6-13H,4-5H2,1-3H3,(H,21,27)(H2,20,22,26)
Stored Murcko scaffold
[N]([CH]Nc1ccccc1)N[CH]Nc2ccccc2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
121.97 Ų
CDK 2.12 · 2026-08-19
Molecular weight
404.552 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.843
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 · 22403027