Molecule card · MolClass #48418
856828
856828: 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
- 856828Mitochondrial Fusion · compound_name
- MolClass ID
- 48418
- InChIKey
- RLIFBXXCDPXVTL-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2c(O)nc(c1ccco1)c3CCCCc23
- Standard InChI
- InChI=1S/C14H12N2O2/c15-8-11-9-4-1-2-5-10(9)13(16-14(11)17)12-6-3-7-18-12/h3,6-7H,1-2,4-5H2,(H,16,17)
- Stored Murcko scaffold
- n1ccc2c(c1-c3occc3)CCCC2
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.
- 14732180#29553
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.795
- 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 · 856828