Molecule card · MolClass #52439
853560
853560: 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
- 853560Mitochondrial Fusion · compound_name
- MolClass ID
- 52439
- InChIKey
- ONAKBAHUXLBOGH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c2csc(Nc1ccccc1Cl)n2)N3CCCC3
- Standard InChI
- InChI=1S/C14H14ClN3OS/c15-10-5-1-2-6-11(10)16-14-17-12(9-20-14)13(19)18-7-3-4-8-18/h1-2,5-6,9H,3-4,7-8H2,(H,16,17)
- Stored Murcko scaffold
- n1c(csc1Nc2ccccc2)[CH]N3CCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.8 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.805
- 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 · 853560