Molecule card · MolClass #45251
7965329
7965329: 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
- 7965329Mitochondrial Fusion · compound_name
- MolClass ID
- 45251
- InChIKey
- LWFIBLCVEXHJFH-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(c1cc(N)n(n1)S(=O)(=O)c2ccc(F)c(C)c2)
- Standard InChI
- InChI=1S/C17H16FN3O3S/c1-11-9-12(7-8-14(11)18)25(22,23)21-17(19)10-15(20-21)13-5-3-4-6-16(13)24-2/h3-10H,19H2,1-2H3
- Stored Murcko scaffold
- n1c(ccn1Sc2ccccc2)-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
- 4
- 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
- 95.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.337
- 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 · 7965329