Molecule card · MolClass #45505
17505959
17505959: 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
- 17505959Mitochondrial Fusion · compound_name
- MolClass ID
- 45505
- InChIKey
- YOUNXHCNCOLWFQ-GIJQJNRQSA-N
- Canonical SMILES
- CC(C)CN=Cc3c(O)c(cc2oc1CCCCc1c23)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C17H20N2O4/c1-10(2)8-18-9-12-16-11-5-3-4-6-14(11)23-15(16)7-13(17(12)20)19(21)22/h7,9-10,20H,3-6,8H2,1-2H3/b18-9+
- Stored Murcko scaffold
- o1c2ccccc2c3c1CCCC3
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.
- 47195852#31689
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.461
- 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 · 17505959