Molecule card · MolClass #36103
858456
858456: 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
- 858456Mitochondrial Fusion · compound_name
- MolClass ID
- 36103
- InChIKey
- PERIKTJXFIUHBJ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c3NC1(CCCCC1)NC(=O)c3(c(C)s2)
- Standard InChI
- InChI=1S/C15H20N2O3S/c1-3-20-14(19)12-11-10(9(2)21-12)13(18)17-15(16-11)7-5-4-6-8-15/h16H,3-8H2,1-2H3,(H,17,18)
- Stored Murcko scaffold
- s1cc2[CH]NC3(Nc2c1)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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.925
- 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 · 858456