Molecule card · MolClass #47316
842299
842299: 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
- 842299Mitochondrial Fusion · compound_name
- MolClass ID
- 47316
- InChIKey
- RKXFARUMORPDJC-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)c2csnn2
- Standard InChI
- InChI=1S/C14H18N4O2S2/c1-14(2,3)15-12(19)8-18(7-10-5-4-6-21-10)13(20)11-9-22-17-16-11/h4-6,9H,7-8H2,1-3H3,(H,15,19)
- Stored Murcko scaffold
- n1nc([CH][N]Cc2sccc2)cs1
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.451 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.526
- 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 · 842299