Molecule card · MolClass #44671
22403090
22403090: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 22403090Mitochondrial Fusion · compound_name
- MolClass ID
- 44671
- InChIKey
- XSHOGWIRROZTOC-UHFFFAOYSA-N
- Canonical SMILES
- CCN(C(=O)COc1ccc(C)nc1[N+](=O)[O-])C2CCS(=O)(=O)C2
- Standard InChI
- InChI=1S/C14H19N3O6S/c1-3-16(11-6-7-24(21,22)9-11)13(18)8-23-12-5-4-10(2)15-14(12)17(19)20/h4-5,11H,3,6-9H2,1-2H3
- Stored Murcko scaffold
- n1cccc(OC[CH][N]C2CSCC2)c1
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.
No other molecules currently have this stored scaffold.
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.292
- 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 · 22403090