Molecule card · MolClass #46528
24824259
24824259: 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
- 24824259Mitochondrial Fusion · compound_name
- MolClass ID
- 46528
- InChIKey
- SOWQPPDWFWWBEN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN3C=Nc2c(nnn2(Cc1ccc(F)cc1))C3(=O))NCc4ccc(F)cc4
- Standard InChI
- InChI=1S/C20H16F2N6O2/c21-15-5-1-13(2-6-15)9-23-17(29)11-27-12-24-19-18(20(27)30)25-26-28(19)10-14-3-7-16(22)8-4-14/h1-8,12H,9-11H2,(H,23,29)
- Stored Murcko scaffold
- n1nn(c2N=CN([CH]c12)C[CH]NCc3ccccc3)Cc4ccccc4
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.
- 1987982#16248
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.218
- 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 · 24824259