Molecule card · MolClass #51513
14739317
14739317: 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
- 14739317Mitochondrial Fusion · compound_name
- MolClass ID
- 51513
- InChIKey
- RRSKMSANYZGFTF-MOSHPQCFSA-N
- Canonical SMILES
- CCOC(=O)C(=Cc1ccc(cc1)[N+](=O)[O-])C(=O)c3cc(C(C)=O)c(Nc2ccccc2)s3
- Standard InChI
- InChI=1S/C24H20N2O6S/c1-3-32-24(29)20(13-16-9-11-18(12-10-16)26(30)31)22(28)21-14-19(15(2)27)23(33-21)25-17-7-5-4-6-8-17/h4-14,25H,3H2,1-2H3/b20-13-
- Stored Murcko scaffold
- s1c([CH]C=Cc2ccccc2)ccc1Nc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 143.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 464.492 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.087
- 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 · 14739317