Molecule card · MolClass #40116
24795950
24795950: 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
- 24795950Mitochondrial Fusion · compound_name
- MolClass ID
- 40116
- InChIKey
- RNIMGBUKQKFDSD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccncc1)N2N=C(CC2(O)C(F)(F)F)C3CC3
- Standard InChI
- InChI=1S/C13H12F3N3O2/c14-13(15,16)12(21)7-10(8-1-2-8)18-19(12)11(20)9-3-5-17-6-4-9/h3-6,8,21H,1-2,7H2
- Stored Murcko scaffold
- n1ccc(cc1)[CH]N2N=C(CC2)C3CC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.242
- 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 · 24795950