Molecule card · MolClass #46677
17413472
17413472: 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
- 17413472Mitochondrial Fusion · compound_name
- MolClass ID
- 46677
- InChIKey
- FCQHILMBWIGOJN-BSYVCWPDSA-N
- Canonical SMILES
- OC=4Oc1ccccc1C(=NC(c2ccccc2)c3ccccc3)C=4[N+](=O)[O-]
- Standard InChI
- InChI=1S/C22H16N2O4/c25-22-21(24(26)27)20(17-13-7-8-14-18(17)28-22)23-19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19,25H/b23-20+
- Stored Murcko scaffold
- N(=C1C=COc2ccccc12)C(c3ccccc3)c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.499
- 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 · 17413472