Structure of molecule 50402

Molecule card · MolClass #50402

17512546

17512546: 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
17512546Mitochondrial Fusion · compound_name
MolClass ID
50402
InChIKey
OSHLNLJZZDUYAQ-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)C1CCC(CC1)CN(Cc2ccccc2)S(=O)(=O)c3ccc(cc3)[N+](=O)[O-]
Standard InChI
InChI=1S/C23H28N2O6S/c1-2-31-23(26)20-10-8-19(9-11-20)17-24(16-18-6-4-3-5-7-18)32(29,30)22-14-12-21(13-15-22)25(27)28/h3-7,12-15,19-20H,2,8-11,16-17H2,1H3
Stored Murcko scaffold
S(c1ccccc1)N(Cc2ccccc2)CC3CCCCC3

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
115.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
460.545 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.32
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 · 17512546