Molecule card · MolClass #44947
24797450
24797450: 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
- 24797450Mitochondrial Fusion · compound_name
- MolClass ID
- 44947
- InChIKey
- NKMFLVCSDVWVGW-GIJQJNRQSA-N
- Canonical SMILES
- O=C(O)COc1ccc(cc1)C=NNC(=O)COc2nsnc2N3CCOCC3
- Standard InChI
- InChI=1S/C17H19N5O6S/c23-14(10-28-17-16(20-29-21-17)22-5-7-26-8-6-22)19-18-9-12-1-3-13(4-2-12)27-11-15(24)25/h1-4,9H,5-8,10-11H2,(H,19,23)(H,24,25)/b18-9+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]COc2nsnc2N3CCOCC3
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 163.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.071
- 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 · 24797450