Molecule card · MolClass #50896
17415333
17415333: 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
- 17415333Mitochondrial Fusion · compound_name
- MolClass ID
- 50896
- InChIKey
- XOBWISOUBKRPIP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)c1ccccc1[N+](=O)[O-])c2ccc(cc2)C3CCCCC3
- Standard InChI
- InChI=1S/C21H21NO5/c23-20(14-27-21(24)18-8-4-5-9-19(18)22(25)26)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h4-5,8-13,15H,1-3,6-7,14H2
- Stored Murcko scaffold
- O([CH]c1ccccc1)C[CH]c2ccc(cc2)C3CCCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.983
- 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 · 17415333