Molecule card · MolClass #48433
22412227
22412227: 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
- 22412227Mitochondrial Fusion · compound_name
- MolClass ID
- 48433
- InChIKey
- NENCREJWHSSZFS-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)NC(NNC(=O)Cn2nc(cc2(C(F)F))C(F)F)=S
- Standard InChI
- InChI=1S/C15H15F4N5O2S/c1-26-9-4-2-8(3-5-9)20-15(27)22-21-12(25)7-24-11(14(18)19)6-10(23-24)13(16)17/h2-6,13-14H,7H2,1H3,(H,21,25)(H2,20,22,27)
- Stored Murcko scaffold
- n1cccn1C[CH]NN[CH]Nc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.82
- 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 · 22412227