Molecule card · MolClass #47655
4245183
4245183: 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
- 4245183Mitochondrial Fusion · compound_name
- MolClass ID
- 47655
- InChIKey
- VRBFMGLGLISVTD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN3C=Nc2c(nnn2(Cc1ccc(F)cc1))C3(=O))N5CCCc4ccccc45
- Standard InChI
- InChI=1S/C22H19FN6O2/c23-17-9-7-15(8-10-17)12-29-21-20(25-26-29)22(31)27(14-24-21)13-19(30)28-11-3-5-16-4-1-2-6-18(16)28/h1-2,4,6-10,14H,3,5,11-13H2
- Stored Murcko scaffold
- n1nn(c2N=CN([CH]c12)C[CH]N3c4ccccc4CCC3)Cc5ccccc5
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.
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
- 83.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.424 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.259
- 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 · 4245183