Molecule card · MolClass #41302
14735068
14735068: 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
- 14735068Mitochondrial Fusion · compound_name
- MolClass ID
- 41302
- InChIKey
- RWTQXLQUHYAETQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC2(N=C1N(CCS1)C2(=O))C(F)(F)F)c3ccccc3
- Standard InChI
- InChI=1S/C13H10F3N3O2S/c14-13(15,16)12(10(21)19-6-7-22-11(19)18-12)17-9(20)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,17,20)
- Stored Murcko scaffold
- N1=C2SCCN2[CH]C1N[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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.299 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.797
- 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 · 14735068