Molecule card · MolClass #37776
859729
859729: 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
- 859729Mitochondrial Fusion · compound_name
- MolClass ID
- 37776
- InChIKey
- CUFUDVXHXJSFGT-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C3c4c(O)nn(C2CCCCC2)c4(NC(=O)CS3)
- Standard InChI
- InChI=1S/C19H23N3O3S/c1-25-14-9-7-12(8-10-14)17-16-18(20-15(23)11-26-17)22(21-19(16)24)13-5-3-2-4-6-13/h7-10,13,17H,2-6,11H2,1H3,(H,20,23)(H,21,24)
- Stored Murcko scaffold
- n1cc2c(N[CH]CSC2c3ccccc3)n1C4CCCCC4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.471 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.622
- 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 · 859729