Molecule card · MolClass #51111
17409043
17409043: 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
- 17409043Mitochondrial Fusion · compound_name
- MolClass ID
- 51111
- InChIKey
- NCWJNVZGQDGGJK-YDZHTSKRSA-N
- Canonical SMILES
- O=C(NN=Cc1cccc(F)c1)c3cc(nc2ccccc23)c4ccco4
- Standard InChI
- InChI=1S/C21H14FN3O2/c22-15-6-3-5-14(11-15)13-23-25-21(26)17-12-19(20-9-4-10-27-20)24-18-8-2-1-7-16(17)18/h1-13H,(H,25,26)/b23-13+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]c2cc(nc3ccccc32)-c4occc4
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
- 4
- 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
- 67.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.987
- 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 · 17409043