Molecule card · MolClass #51685
14731096
14731096: 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
- 14731096Mitochondrial Fusion · compound_name
- MolClass ID
- 51685
- InChIKey
- XHELVCVSNPBDJB-VQHVLOKHSA-N
- Canonical SMILES
- CCc1ccc(cc1)C(=O)C=Cc2ccc(o2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H13NO4/c1-2-11-3-5-12(6-4-11)14(17)9-7-13-8-10-15(20-13)16(18)19/h3-10H,2H2,1H3/b9-7+
- Stored Murcko scaffold
- o1cccc1C=C[CH]c2ccccc2
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.
- Oc1ccccc1C(=O)C=Cc1occc1#152876
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 73.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.513
- 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 · 14731096