Molecule card · MolClass #44084
4263181
4263181: 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
- 4263181Mitochondrial Fusion · compound_name
- MolClass ID
- 44084
- InChIKey
- CNZABEHOVRASGJ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c2ccccc2(NC(=O)CN1C(=O)N=CC(F)=C1SC)
- Standard InChI
- InChI=1S/C15H14FN3O4S/c1-23-14(21)9-5-3-4-6-11(9)18-12(20)8-19-13(24-2)10(16)7-17-15(19)22/h3-7H,8H2,1-2H3,(H,18,20)
- Stored Murcko scaffold
- N1=CC=CN([CH]1)C[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.
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.654
- 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 · 4263181