Molecule card · MolClass #47224
864996
864996: 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
- 864996Mitochondrial Fusion · compound_name
- MolClass ID
- 47224
- InChIKey
- JBWFQVOWADATKL-UHFFFAOYSA-N
- Canonical SMILES
- Cn4c1ccccc1c3N=CN(CCCN2CCOCC2)C(=O)c34
- Standard InChI
- InChI=1S/C18H22N4O2/c1-20-15-6-3-2-5-14(15)16-17(20)18(23)22(13-19-16)8-4-7-21-9-11-24-12-10-21/h2-3,5-6,13H,4,7-12H2,1H3
- Stored Murcko scaffold
- N1=CN([CH]c2[nH]c3ccccc3c12)CCCN4CCOCC4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.348
- 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 · 864996