Molecule card · MolClass #50003
22408848
22408848: 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
- 22408848Mitochondrial Fusion · compound_name
- MolClass ID
- 50003
- InChIKey
- XRGFBDPLYOOKHD-UHFFFAOYSA-N
- Canonical SMILES
- CCCCn3c(O)c(N=Nc1ccccn1)c2ccccc23
- Standard InChI
- InChI=1S/C17H18N4O/c1-2-3-12-21-14-9-5-4-8-13(14)16(17(21)22)20-19-15-10-6-7-11-18-15/h4-11,22H,2-3,12H2,1H3
- Stored Murcko scaffold
- N(=Nc1c[nH]c2ccccc12)c3ncccc3
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.
- 22409439#50002
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 62.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.834
- 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 · 22408848