Molecule card · MolClass #35630
14727717
14727717: 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
- 14727717Mitochondrial Fusion · compound_name
- MolClass ID
- 35630
- InChIKey
- VQYRZZSYTUTGOW-UHFFFAOYSA-N
- Canonical SMILES
- O=CN3CCc1[n+](ccs1)c2ccccc23
- Standard InChI
- InChI=1S/C12H11N2OS/c15-9-13-6-5-12-14(7-8-16-12)11-4-2-1-3-10(11)13/h1-4,7-9H,5-6H2/q+1
- Stored Murcko scaffold
- [N]1c2ccccc2-[n+]3ccsc3CC1
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.
- 22402437#25782
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.818
- 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 · 14727717