Molecule card · MolClass #46682
865292
865292: 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
- 865292Mitochondrial Fusion · compound_name
- MolClass ID
- 46682
- InChIKey
- FCYILKFBIWVPGA-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)NC(=O)C2CC(=O)N=C(N2)N4CCc3ccccc34
- Standard InChI
- InChI=1S/C21H22N4O3/c1-2-28-16-9-7-15(8-10-16)22-20(27)17-13-19(26)24-21(23-17)25-12-11-14-5-3-4-6-18(14)25/h3-10,17H,2,11-13H2,1H3,(H,22,27)(H,23,24,26)
- Stored Murcko scaffold
- N=1[CH]CC([CH]Nc2ccccc2)NC1N3c4ccccc4CC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.086
- 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 · 865292