Structure of molecule 48690

Molecule card · MolClass #48690

17511239

17511239: 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
17511239Mitochondrial Fusion · compound_name
MolClass ID
48690
InChIKey
JYVLEFNEUSXBMY-YKIVCEQRSA-N
Canonical SMILES
OCCN(N=CC=Cc1ccccc1)C3=NS(=O)(=O)c2ccccc23
Standard InChI
InChI=1S/C18H17N3O3S/c22-14-13-21(19-12-6-9-15-7-2-1-3-8-15)18-16-10-4-5-11-17(16)25(23,24)20-18/h1-12,22H,13-14H2/b9-6+,19-12+
Stored Murcko scaffold
n1sc2ccccc2c1NN=CC=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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
90.71 Ų
CDK 2.12 · 2026-08-19
Molecular weight
355.413 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.729
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 · 17511239