Molecule card · MolClass #52329
863098
863098: 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
- 863098Mitochondrial Fusion · compound_name
- MolClass ID
- 52329
- InChIKey
- YRXXNNFAXKOYEQ-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC(=O)OC(C)=C1C(=O)Nc2cnc3ccccc3(c2)
- Standard InChI
- InChI=1S/C17H14N2O3/c1-10-7-15(20)22-11(2)16(10)17(21)19-13-8-12-5-3-4-6-14(12)18-9-13/h3-9H,1-2H3,(H,19,21)
- Stored Murcko scaffold
- n1cc(cc2ccccc12)N[CH]C3=CO[CH]C=C3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.038
- 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 · 863098