Molecule card · MolClass #47394
24828577
24828577: 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
- 24828577Mitochondrial Fusion · compound_name
- MolClass ID
- 47394
- InChIKey
- BJXITFLDIACERQ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c4ccccc4(OCc3nnc2CCCn23)
- Standard InChI
- InChI=1S/C18H17N3O/c1-2-7-14(8-3-1)15-9-4-5-10-16(15)22-13-18-20-19-17-11-6-12-21(17)18/h1-5,7-10H,6,11-13H2
- Stored Murcko scaffold
- n1nc2n(c1COc3ccccc3-c4ccccc4)CCC2
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
- 2
- 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
- 39.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.142
- 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 · 24828577