Molecule card · MolClass #48254
860780
860780: 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
- 860780Mitochondrial Fusion · compound_name
- MolClass ID
- 48254
- InChIKey
- FREULJUAJCBBQJ-RIYZIHGNSA-N
- Canonical SMILES
- CC(=O)NCCN=Cc2c(O)c1ccccc1s2
- Standard InChI
- InChI=1S/C13H14N2O2S/c1-9(16)15-7-6-14-8-12-13(17)10-4-2-3-5-11(10)18-12/h2-5,8,17H,6-7H2,1H3,(H,15,16)/b14-8+
- Stored Murcko scaffold
- s1ccc2ccccc12
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.745
- 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 · 860780