Molecule card · MolClass #48688
856541
856541: 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
- 856541Mitochondrial Fusion · compound_name
- MolClass ID
- 48688
- InChIKey
- DQCNWUFSLNJXPQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CSc1nc(c2CSC(C)(C)Cc2(c1(C#N)))N3CCOCC3
- Standard InChI
- InChI=1S/C19H27N3OS2/c1-13(2)11-24-18-15(10-20)14-9-19(3,4)25-12-16(14)17(21-18)22-5-7-23-8-6-22/h13H,5-9,11-12H2,1-4H3
- Stored Murcko scaffold
- n1ccc2c(c1N3CCOCC3)CSCC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.57 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.201
- 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 · 856541