Molecule card · MolClass #44077
22403000
22403000: 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
- 22403000Mitochondrial Fusion · compound_name
- MolClass ID
- 44077
- InChIKey
- ICAISFJGTSPGIP-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CC(Nc3nc1ccccc1n23)C(=O)Nc4ccc(F)cc4
- Standard InChI
- InChI=1S/C17H13FN4O2/c18-10-5-7-11(8-6-10)19-16(24)13-9-15(23)22-14-4-2-1-3-12(14)20-17(22)21-13/h1-8,13H,9H2,(H,19,24)(H,20,21)
- Stored Murcko scaffold
- n1c2ccccc2n3[CH]CC([CH]Nc4ccccc4)Nc13
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.214
- 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 · 22403000