Molecule card · MolClass #52456
852260
852260: 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
- 852260Mitochondrial Fusion · compound_name
- MolClass ID
- 52456
- InChIKey
- ITTHKQQTWLFXJV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)Cn3c(CC(=O)N1CCCC1)nc2ccccc23
- Standard InChI
- InChI=1S/C15H17N3O3/c19-14(17-7-3-4-8-17)9-13-16-11-5-1-2-6-12(11)18(13)10-15(20)21/h1-2,5-6H,3-4,7-10H2,(H,20,21)
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1C[CH]N3CCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.878
- 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 · 852260