Molecule card · MolClass #40780
863574
863574: 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
- 863574Mitochondrial Fusion · compound_name
- MolClass ID
- 40780
- InChIKey
- RVBWREBACVKBSV-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CC=1CC(=O)Nc2ccccc2(N=1)
- Standard InChI
- InChI=1S/C13H14N2O3/c1-2-18-13(17)8-9-7-12(16)15-11-6-4-3-5-10(11)14-9/h3-6H,2,7-8H2,1H3,(H,15,16)
- Stored Murcko scaffold
- N1=CC[CH]Nc2ccccc12
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.323
- 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 · 863574