Molecule card · MolClass #45538
7971780
7971780: 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
- 7971780Mitochondrial Fusion · compound_name
- MolClass ID
- 45538
- InChIKey
- CPMZWDDDPRCVHU-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cccc(c1)C(F)(F)F)C3=CN=C2N(CCS2)C3(=O)
- Standard InChI
- InChI=1S/C14H10F3N3O2S/c15-14(16,17)8-2-1-3-9(6-8)19-11(21)10-7-18-13-20(12(10)22)4-5-23-13/h1-3,6-7H,4-5H2,(H,19,21)
- Stored Murcko scaffold
- N=1C=C([CH]Nc2ccccc2)[CH]N3C1SCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.463
- 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 · 7971780