Structure of molecule 49732

Molecule card · MolClass #49732

24786068

24786068: 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
24786068Mitochondrial Fusion · compound_name
MolClass ID
49732
InChIKey
GSJKSAXRWCGEOK-UHFFFAOYSA-N
Canonical SMILES
CC(C)(C)NC(NC(=O)C23(CCC1CC(CC(C1)C2)C3))=S
Standard InChI
InChI=1S/C17H28N2OS/c1-16(2,3)19-15(21)18-14(20)17-5-4-11-6-12(9-17)8-13(7-11)10-17/h11-13H,4-10H2,1-3H3,(H2,18,19,20,21)
Stored Murcko scaffold
C1CC2CC3CC1CC(C2)C3

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
73.22 Ų
CDK 2.12 · 2026-08-19
Molecular weight
308.484 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.56
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 · 24786068