Molecule card · MolClass #45927
858356
858356: 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
- 858356Mitochondrial Fusion · compound_name
- MolClass ID
- 45927
- InChIKey
- KRMYPFNABQFRFT-UHFFFAOYSA-N
- Canonical SMILES
- O=C3CCCCCN3(CSc2nc1ccccc1s2)
- Standard InChI
- InChI=1S/C14H16N2OS2/c17-13-8-2-1-5-9-16(13)10-18-14-15-11-6-3-4-7-12(11)19-14/h3-4,6-7H,1-2,5,8-10H2
- Stored Murcko scaffold
- n1c(sc2ccccc12)SCN3[CH]CCCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.219
- 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 · 858356