Structure of molecule 50394

Molecule card · MolClass #50394

17512531

17512531: 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
17512531Mitochondrial Fusion · compound_name
MolClass ID
50394
InChIKey
LSZJWKJIZILMBQ-UHFFFAOYSA-N
Canonical SMILES
CCc4ccccc4(NC(N=Nc2c(O)n(C)c1ccc(cc12)S(=O)(=O)N3CCOCC3)=S)
Standard InChI
InChI=1S/C22H25N5O4S2/c1-3-15-6-4-5-7-18(15)23-22(32)25-24-20-17-14-16(8-9-19(17)26(2)21(20)28)33(29,30)27-10-12-31-13-11-27/h4-9,14,28H,3,10-13H2,1-2H3,(H,23,32)
Stored Murcko scaffold
N(=Nc1c[nH]c2ccc(SN3CCOCC3)cc12)[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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
148.99 Ų
CDK 2.12 · 2026-08-19
Molecular weight
487.598 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.089
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 · 17512531