Molecule card · MolClass #43063
14743865
14743865: 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
- 14743865Mitochondrial Fusion · compound_name
- MolClass ID
- 43063
- InChIKey
- UPNQBCUWBKQRGE-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c1ccc(cc1)C(=O)Nc2cc(ccc2n3cncn3)C(F)(F)F
- Standard InChI
- InChI=1S/C18H16F3N5O/c1-25(2)14-6-3-12(4-7-14)17(27)24-15-9-13(18(19,20)21)5-8-16(15)26-11-22-10-23-26/h3-11H,1-2H3,(H,24,27)
- Stored Murcko scaffold
- n1cnn(c1)-c2ccccc2N[CH]c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.411
- 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 · 14743865