Molecule card · MolClass #48357
862518
862518: 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
- 862518Mitochondrial Fusion · compound_name
- MolClass ID
- 48357
- InChIKey
- RASDSONMEOLGGU-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CCc3c(C)c(C#N)c2nc1ccccc1n2c3N4CCCC4
- Standard InChI
- InChI=1S/C21H22N4O2/c1-14-15(9-10-19(26)27-2)21(24-11-5-6-12-24)25-18-8-4-3-7-17(18)23-20(25)16(14)13-22/h3-4,7-8H,5-6,9-12H2,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2n3c1cccc3N4CCCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.928
- 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 · 862518