Molecule card · MolClass #46637
24786154
24786154: 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
- 24786154Mitochondrial Fusion · compound_name
- MolClass ID
- 46637
- InChIKey
- BYWHNMUYZGILPF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCC1CCCN(C1)C(=O)Cn2cnnn2)NCc3ccc(F)c(F)c3
- Standard InChI
- InChI=1S/C18H22F2N6O2/c19-15-5-3-14(8-16(15)20)9-21-17(27)6-4-13-2-1-7-25(10-13)18(28)11-26-12-22-23-24-26/h3,5,8,12-13H,1-2,4,6-7,9-11H2,(H,21,27)
- Stored Murcko scaffold
- n1ncn(n1)C[CH]N2CCCC(C2)CC[CH]NCc3ccccc3
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.
- 24784901#48569
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.404 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.982
- 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 · 24786154