Molecule card · MolClass #40238
859474
859474: 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
- 859474Mitochondrial Fusion · compound_name
- MolClass ID
- 40238
- InChIKey
- QZGNNZWLTJDKRG-UHFFFAOYSA-N
- Canonical SMILES
- C=CCNc3nc(N)c(C(=O)c1ccc2OCOc2(c1))s3
- Standard InChI
- InChI=1S/C14H13N3O3S/c1-2-5-16-14-17-13(15)12(21-14)11(18)8-3-4-9-10(6-8)20-7-19-9/h2-4,6H,1,5,7,15H2,(H,16,17)
- Stored Murcko scaffold
- n1csc(c1)[CH]c2ccc3OCOc3c2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.618
- 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 · 859474