Molecule card · MolClass #50539
17509246
17509246: 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
- 17509246Mitochondrial Fusion · compound_name
- MolClass ID
- 50539
- InChIKey
- WNNYYHMQXUVYGL-UHFFFAOYSA-N
- Canonical SMILES
- COC2(C)(CC3C(CC2(OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]))C3(C)(C))
- Standard InChI
- InChI=1S/C18H22N2O7/c1-17(2)13-8-15(18(3,26-4)9-14(13)17)27-16(21)10-5-11(19(22)23)7-12(6-10)20(24)25/h5-7,13-15H,8-9H2,1-4H3
- Stored Murcko scaffold
- O([CH]c1ccccc1)C2CCC3CC3C2
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.486
- 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 · 17509246