Molecule card · MolClass #16130
2063591
2063591: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24833847Mitochondrial Fusion · compound_name
- MolClass ID
- 16130
- InChIKey
- OHUSRDUTAPYJRF-CMDGGOBGSA-N
- Canonical SMILES
- O=C(NC=Cn2cnc1cc(ccc12)C(F)(F)F)c3ccccc3
- Standard InChI
- InChI=1S/C17H12F3N3O/c18-17(19,20)13-6-7-15-14(10-13)22-11-23(15)9-8-21-16(24)12-4-2-1-3-5-12/h1-11H,(H,21,24)/b9-8+
- Stored Murcko scaffold
- n1cn(C=CN[CH]c2ccccc2)c3ccccc13
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
- 2
- 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
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.565
- 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.
Auto-fluorescence Prediction
Dataset #13 · 2063591
Mitochondrial Fusion
Dataset #19 · 24833847