Molecule card · MolClass #37811
4261113
4261113: 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
- 4261113Mitochondrial Fusion · compound_name
- MolClass ID
- 37811
- InChIKey
- SALKRGIQFMMYBW-UHFFFAOYSA-N
- Canonical SMILES
- O=C2C(F)=CN(C(=O)N2(Cc1c(F)cccc1Cl))C3CCCO3
- Standard InChI
- InChI=1S/C15H13ClF2N2O3/c16-10-3-1-4-11(17)9(10)7-20-14(21)12(18)8-19(15(20)22)13-5-2-6-23-13/h1,3-4,8,13H,2,5-7H2
- Stored Murcko scaffold
- O1CCCC1N2C=C[CH]N([CH]2)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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.726 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.508
- 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 · 4261113