Molecule card · MolClass #41613
14745654
14745654: 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
- 14745654Mitochondrial Fusion · compound_name
- MolClass ID
- 41613
- InChIKey
- PFEOOLFFXDCUNS-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1cc(C)c(c(O)c1)c3onc(c3(c2csc(C)n2))C(F)(F)F
- Standard InChI
- InChI=1S/C17H15F3N2O3S/c1-4-24-10-5-8(2)13(12(23)6-10)15-14(11-7-26-9(3)21-11)16(22-25-15)17(18,19)20/h5-7,23H,4H2,1-3H3
- Stored Murcko scaffold
- n1oc(-c2ccccc2)c(c1)-c3ncsc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.559
- 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 · 14745654