Molecule card · MolClass #48048
17503894
17503894: 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
- 17503894Mitochondrial Fusion · compound_name
- MolClass ID
- 48048
- InChIKey
- FWBVMTUDRYGOIM-UHFFFAOYSA-N
- Canonical SMILES
- N#CC3=C(N)N(c1ccc(F)cc1(F))C=2CCCCC=2C3(C(F)(F)F)C(F)(F)F
- Standard InChI
- InChI=1S/C18H13F8N3/c19-9-5-6-14(12(20)7-9)29-13-4-2-1-3-10(13)16(17(21,22)23,18(24,25)26)11(8-27)15(29)28/h5-7H,1-4,28H2
- Stored Murcko scaffold
- c1ccc(cc1)N2C=CCC3=C2CCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.901
- 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 · 17503894