Molecule card · MolClass #45287
14729941
14729941: 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
- 14729941Mitochondrial Fusion · compound_name
- MolClass ID
- 45287
- InChIKey
- WUROYMSYHDXXLC-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C(Cc1cnc(Cl)s1)(C(=O)OC)c2ccc(cc2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H13ClN2O6S/c1-23-12(19)15(13(20)24-2,7-11-8-17-14(16)25-11)9-3-5-10(6-4-9)18(21)22/h3-6,8H,7H2,1-2H3
- Stored Murcko scaffold
- n1csc(c1)CCc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.793 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.509
- 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 · 14729941