Molecule card · MolClass #45098
22414418
22414418: 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
- 22414418Mitochondrial Fusion · compound_name
- MolClass ID
- 45098
- InChIKey
- SVGMRVVIZBAFNB-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c1cccc(c1)NC(=O)C24(CC3CC(C2)CC(C3)(C4)n5cncn5)
- Standard InChI
- InChI=1S/C21H24N4O2/c1-14(26)17-3-2-4-18(6-17)24-19(27)20-7-15-5-16(8-20)10-21(9-15,11-20)25-13-22-12-23-25/h2-4,6,12-13,15-16H,5,7-11H2,1H3,(H,24,27)
- Stored Murcko scaffold
- n1cnn(c1)C23CC4CC(CC([CH]Nc5ccccc5)(C4)C2)C3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.385
- 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 · 22414418