Molecule card · MolClass #45692
4258440
4258440: 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
- 4258440Mitochondrial Fusion · compound_name
- MolClass ID
- 45692
- InChIKey
- WJHLASSIPVZDID-UHFFFAOYSA-N
- Canonical SMILES
- CSc2nsc(c2(NC(=O)OCCc1ccccn1))SC
- Standard InChI
- InChI=1S/C13H15N3O2S3/c1-19-11-10(12(20-2)21-16-11)15-13(17)18-8-6-9-5-3-4-7-14-9/h3-5,7H,6,8H2,1-2H3,(H,15,17)
- Stored Murcko scaffold
- n1scc(c1)N[CH]OCCc2ncccc2
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
- 5
- 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
- 142.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.476 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.519
- 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 · 4258440