Structure of molecule 36598

Molecule card · MolClass #36598

14741556

14741556: 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
14741556Mitochondrial Fusion · compound_name
MolClass ID
36598
InChIKey
OSVNJCMNBHWFAD-UHFFFAOYSA-N
Canonical SMILES
C[N+]1(C)(CCC(CC1)=C3c4ccccc4(CC(=O)c2c3(ccs2)))
Standard InChI
InChI=1S/C20H22NOS/c1-21(2)10-7-14(8-11-21)19-16-6-4-3-5-15(16)13-18(22)20-17(19)9-12-23-20/h3-6,9,12H,7-8,10-11,13H2,1-2H3/q+1
Stored Murcko scaffold
s1ccc2c1[CH]Cc3ccccc3C2=C4CC[NH2+]CC4

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
45.31 Ų
CDK 2.12 · 2026-08-19
Molecular weight
324.462 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.268
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 · 14741556