Molecule card · MolClass #44906
17409973
17409973: 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
- 17409973Mitochondrial Fusion · compound_name
- MolClass ID
- 44906
- InChIKey
- LEASBTHLKYODHM-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(NC(=O)C1=NN(C=CC1(=O))c2ccc(cc2)OC(F)(F)F)
- Standard InChI
- InChI=1S/C19H14F3N3O4/c1-28-16-5-3-2-4-14(16)23-18(27)17-15(26)10-11-25(24-17)12-6-8-13(9-7-12)29-19(20,21)22/h2-11H,1H3,(H,23,27)
- Stored Murcko scaffold
- N1=C([CH]C=CN1c2ccccc2)[CH]Nc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.748
- 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 · 17409973