Molecule card · MolClass #43674
4251737
4251737: 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
- 4251737Mitochondrial Fusion · compound_name
- MolClass ID
- 43674
- InChIKey
- GBQSHPWGFUUPEI-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C1(N=C(OC(=N1)N(C)C)N(C)C)C(F)(F)F
- Standard InChI
- InChI=1S/C10H15F3N4O3/c1-16(2)7-14-9(6(18)19-5,10(11,12)13)15-8(20-7)17(3)4/h1-5H3
- Stored Murcko scaffold
- N1=COC=NC1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.247 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.634
- 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 · 4251737