Molecule card · MolClass #52363
861154
861154: 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
- 861154Mitochondrial Fusion · compound_name
- MolClass ID
- 52363
- InChIKey
- ROXBYHDCTKAQQG-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1cccc(c1)c4nnc3n4(nc(C2CCCCC2)s3)
- Standard InChI
- InChI=1S/C17H20N4OS/c1-2-22-14-10-6-9-13(11-14)15-18-19-17-21(15)20-16(23-17)12-7-4-3-5-8-12/h6,9-12H,2-5,7-8H2,1H3
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n3nc(sc13)C4CCCCC4
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
- 3
- 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
- 80.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.605
- 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 · 861154