Molecule card · MolClass #52177
4245247
4245247: 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
- 4245247Mitochondrial Fusion · compound_name
- MolClass ID
- 52177
- InChIKey
- HKGZTRVGKAGJFG-UHFFFAOYSA-N
- Canonical SMILES
- CC3=NN(C(C)C(=O)NCC1CCCO1)C(=O)c4cc2occc2n34
- Standard InChI
- InChI=1S/C17H20N4O4/c1-10(16(22)18-9-12-4-3-6-24-12)21-17(23)14-8-15-13(5-7-25-15)20(14)11(2)19-21/h5,7-8,10,12H,3-4,6,9H2,1-2H3,(H,18,22)
- Stored Murcko scaffold
- N1=Cn2c(cc3occc32)[CH]N1C[CH]NCC4OCCC4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.944
- 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 · 4245247