Molecule card · MolClass #46801
4247282
4247282: 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
- 4247282Mitochondrial Fusion · compound_name
- MolClass ID
- 46801
- InChIKey
- BRNZCGRNCRHFRZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC(=O)c1cccc(c1)OC(F)(F)C(F)F)OC2CCS(=O)(=O)C2
- Standard InChI
- InChI=1S/C14H13F4NO6S/c15-12(16)14(17,18)25-9-3-1-2-8(6-9)11(20)19-13(21)24-10-4-5-26(22,23)7-10/h1-3,6,10,12H,4-5,7H2,(H,19,20,21)
- Stored Murcko scaffold
- O([CH]N[CH]c1ccccc1)C2CSCC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.515
- 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 · 4247282