Molecule card · MolClass #36111
24820346
24820346: 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
- 24820346Mitochondrial Fusion · compound_name
- MolClass ID
- 36111
- InChIKey
- JAPNXZQVJCAXIF-UHFFFAOYSA-N
- Canonical SMILES
- OC1=CC(=O)C(C(C1)c2cc(F)ccc2(F))n3cncn3
- Standard InChI
- InChI=1S/C14H11F2N3O2/c15-8-1-2-12(16)10(3-8)11-4-9(20)5-13(21)14(11)19-7-17-6-18-19/h1-3,5-7,11,14,20H,4H2
- Stored Murcko scaffold
- n1cnn(c1)C2[CH]C=CCC2c3ccccc3
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.
- 24818893#36165
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.253 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.358
- 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 · 24820346