Molecule card · MolClass #51784
14728082
14728082: 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
- 14728082Mitochondrial Fusion · compound_name
- MolClass ID
- 51784
- InChIKey
- UWWSIMIJPXQDHF-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C3C(C(C)=CC(Nc2ccc(C)cc2)=C3(C(=O)OC))C(=O)OC
- Standard InChI
- InChI=1S/C25H27NO5/c1-15-6-10-18(11-7-15)26-20-14-16(2)21(24(27)30-4)22(23(20)25(28)31-5)17-8-12-19(29-3)13-9-17/h6-14,21-22,26H,1-5H3
- Stored Murcko scaffold
- c1ccc(cc1)NC=2C=CCC(C2)c3ccccc3
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.
- 14728270#51785
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.487 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.102
- 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 · 14728082