Molecule card · MolClass #42215
24841730
24841730: 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
- 24841730Mitochondrial Fusion · compound_name
- MolClass ID
- 42215
- InChIKey
- KFKYVLCJUYSHRF-SVBPBHIXSA-N
- Canonical SMILES
- CN(CC(CC1CCCCC1)N(CC(Cc2ccccc2)N(CCc3ccccc3)N=O)N=O)N=O
- Standard InChI
- InChI=1S/C27H38N6O3/c1-31(28-34)21-26(19-24-13-7-3-8-14-24)33(30-36)22-27(20-25-15-9-4-10-16-25)32(29-35)18-17-23-11-5-2-6-12-23/h2,4-6,9-12,15-16,24,26-27H,3,7-8,13-14,17-22H2,1H3/t26-,27-/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)CCNC(CNCCC2CCCCC2)Cc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 16
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 494.63 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.79
- 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 · 24841730