Molecule card · MolClass #44895
857855
857855: 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
- 857855Mitochondrial Fusion · compound_name
- MolClass ID
- 44895
- InChIKey
- REBTVHKWFHLKDS-UHFFFAOYSA-N
- Canonical SMILES
- CCC1(C)(Cc5c(CO1)sc3c5(C(=O)N(C)c2nnc(n23)SCc4ccccc4))
- Standard InChI
- InChI=1S/C21H22N4O2S2/c1-4-21(2)10-14-15(11-27-21)29-18-16(14)17(26)24(3)19-22-23-20(25(18)19)28-12-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3
- Stored Murcko scaffold
- n1nc(SCc2ccccc2)n3c1ncc4c3sc5c4CCOC5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 426.558 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.539
- 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 · 857855