Molecule card · MolClass #40006
17409924
17409924: 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
- 17409924Mitochondrial Fusion · compound_name
- MolClass ID
- 40006
- InChIKey
- DILJQNJZIUFMNL-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(NC(=O)C1=NN(C=CC1(=O))c2ccc(F)c(F)c2)
- Standard InChI
- InChI=1S/C18H13F2N3O3/c1-26-16-5-3-2-4-14(16)21-18(25)17-15(24)8-9-23(22-17)11-6-7-12(19)13(20)10-11/h2-10H,1H3,(H,21,25)
- 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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.903
- 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 · 17409924