Molecule card · MolClass #37080
863784
863784: 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
- 863784Mitochondrial Fusion · compound_name
- MolClass ID
- 37080
- InChIKey
- JURUVSLRDOZYPV-UHFFFAOYSA-N
- Canonical SMILES
- CCC1(C)(Cc2nc3c(cc2(CO1))c(N)c(C(=O)O)s3)
- Standard InChI
- InChI=1S/C14H16N2O3S/c1-3-14(2)5-9-7(6-19-14)4-8-10(15)11(13(17)18)20-12(8)16-9/h4H,3,5-6,15H2,1-2H3,(H,17,18)
- Stored Murcko scaffold
- n1c2sccc2cc3c1CCOC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.689
- 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 · 863784