Molecule card · MolClass #48136
22416866
22416866: 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
- 22416866Mitochondrial Fusion · compound_name
- MolClass ID
- 48136
- InChIKey
- LSIOHURZYVLRGQ-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=O)CC3C(=O)N(Cc1ccccc1)C(N3(NC(=O)c2cccc(F)c2))=S
- Standard InChI
- InChI=1S/C20H19FN4O3S/c1-22-17(26)11-16-19(28)24(12-13-6-3-2-4-7-13)20(29)25(16)23-18(27)14-8-5-9-15(21)10-14/h2-10,16H,11-12H2,1H3,(H,22,26)(H,23,27)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NN2[CH]N([CH]C2)Cc3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.455 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.976
- 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 · 22416866