Molecule card · MolClass #45078
7975678
7975678: 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
- 7975678Mitochondrial Fusion · compound_name
- MolClass ID
- 45078
- InChIKey
- WBAMGZSSYGJFAC-UHFFFAOYSA-N
- Canonical SMILES
- CC=3N=C1CCCC(O)=C1C(c2ccncc2)C=3C(=O)OCC4CCCO4
- Standard InChI
- InChI=1S/C21H24N2O4/c1-13-18(21(25)27-12-15-4-3-11-26-15)19(14-7-9-22-10-8-14)20-16(23-13)5-2-6-17(20)24/h7-10,15,19,24H,2-6,11-12H2,1H3
- Stored Murcko scaffold
- n1ccc(cc1)C2C(=CN=C3C2=CCCC3)[CH]OCC4OCCC4
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
- 81.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.427 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.069
- 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 · 7975678