Molecule card · MolClass #48378
17402193
17402193: 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
- 17402193Mitochondrial Fusion · compound_name
- MolClass ID
- 48378
- InChIKey
- XGMZKPTXMBDOEP-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C3=NN(C(=O)Nc1ccc(cc1)OC)C4C(=O)N(c2cccc(c2)C(F)(F)F)C(=O)C34
- Standard InChI
- InChI=1S/C23H19F3N4O6/c1-3-36-21(33)17-16-18(30(28-17)22(34)27-13-7-9-15(35-2)10-8-13)20(32)29(19(16)31)14-6-4-5-12(11-14)23(24,25)26/h4-11,16,18H,3H2,1-2H3,(H,27,34)
- Stored Murcko scaffold
- N1=CC2[CH]N([CH]C2N1[CH]Nc3ccccc3)c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 504.416 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.532
- 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 · 17402193