Molecule card · MolClass #45479
24785069
24785069: 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
- 24785069Mitochondrial Fusion · compound_name
- MolClass ID
- 45479
- InChIKey
- DYEQXVWEBBWOJR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccco1)N2N=C(CC2(O)C(F)(F)F)c3ccncc3
- Standard InChI
- InChI=1S/C14H10F3N3O3/c15-14(16,17)13(22)8-10(9-3-5-18-6-4-9)19-20(13)12(21)11-2-1-7-23-11/h1-7,22H,8H2
- Stored Murcko scaffold
- n1ccc(cc1)C2=NN([CH]c3occc3)CC2
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
- 78.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.45
- 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 · 24785069