Molecule card · MolClass #49093
24825099
24825099: 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
- 24825099Mitochondrial Fusion · compound_name
- MolClass ID
- 49093
- InChIKey
- JKTCGXBEYDILQW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)c2cc(nc1ccccc12)c3cccc(c3)Br)NCC4CCCO4
- Standard InChI
- InChI=1S/C23H21BrN2O4/c24-16-6-3-5-15(11-16)21-12-19(18-8-1-2-9-20(18)26-21)23(28)30-14-22(27)25-13-17-7-4-10-29-17/h1-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,(H,25,27)
- Stored Murcko scaffold
- n1c2ccccc2c([CH]OC[CH]NCC3OCCC3)cc1-c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 469.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.413
- 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 · 24825099