Molecule card · MolClass #46713
851302
851302: 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
- 851302Mitochondrial Fusion · compound_name
- MolClass ID
- 46713
- InChIKey
- HSOJPCOXPFHWMD-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(NC(=O)Cn2nc(c1CCCc12)C(F)(F)F)n(n3)c4ccccc4
- Standard InChI
- InChI=1S/C19H18F3N5O/c1-12-10-16(27(24-12)13-6-3-2-4-7-13)23-17(28)11-26-15-9-5-8-14(15)18(25-26)19(20,21)22/h2-4,6-7,10H,5,8-9,11H2,1H3,(H,23,28)
- Stored Murcko scaffold
- n1ccc(N[CH]Cn2ncc3c2CCC3)n1-c4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.254
- 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 · 851302