Molecule card · MolClass #38866
844172
844172: 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
- 844172Mitochondrial Fusion · compound_name
- MolClass ID
- 38866
- InChIKey
- RULLULHXQRMGMI-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c1cc(O)ccc1n3CCCc23
- Standard InChI
- InChI=1S/C14H15NO3/c1-2-18-14(17)13-10-8-9(16)5-6-11(10)15-7-3-4-12(13)15/h5-6,8,16H,2-4,7H2,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)cc3n2CCC3
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.
- 205#15437
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.274 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.564
- 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 · 844172