Molecule card · MolClass #48141
17386420
17386420: 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
- 17386420Mitochondrial Fusion · compound_name
- MolClass ID
- 48141
- InChIKey
- KJIKDTWBRRJCDN-UHFFFAOYSA-N
- Canonical SMILES
- CCOc2cc(ccc2(OCc1ccc(F)cc1))C4NN=C(c3ccccc3)S4
- Standard InChI
- InChI=1S/C23H21FN2O2S/c1-2-27-21-14-18(23-26-25-22(29-23)17-6-4-3-5-7-17)10-13-20(21)28-15-16-8-11-19(24)12-9-16/h3-14,23,26H,2,15H2,1H3
- Stored Murcko scaffold
- N=1NC(SC1c2ccccc2)c3ccc(OCc4ccccc4)cc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.49 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.337
- 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 · 17386420