Molecule card · MolClass #39792
852529
852529: 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
- 852529Mitochondrial Fusion · compound_name
- MolClass ID
- 39792
- InChIKey
- RCYYEBDCLOMNBE-UHFFFAOYSA-N
- Canonical SMILES
- CCc3c(C)nc(N)n1c3(nnc1SCC(=O)N2CCCC(C)C2)
- Standard InChI
- InChI=1S/C16H24N6OS/c1-4-12-11(3)18-15(17)22-14(12)19-20-16(22)24-9-13(23)21-7-5-6-10(2)8-21/h10H,4-9H2,1-3H3,(H2,17,18)
- Stored Murcko scaffold
- n1nc2ccncn2c1SC[CH]N3CCCCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.468 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.612
- 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 · 852529