Molecule card · MolClass #45666
24823608
24823608: 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
- 24823608Mitochondrial Fusion · compound_name
- MolClass ID
- 45666
- InChIKey
- VWXCMSJVTMDYIS-UHFFFAOYSA-N
- Canonical SMILES
- Oc1nnc(c(O)n1)SCC(=O)c2cccc(c2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C11H8N4O5S/c16-8(6-2-1-3-7(4-6)15(19)20)5-21-10-9(17)12-11(18)14-13-10/h1-4H,5H2,(H2,12,14,17,18)
- Stored Murcko scaffold
- n1nc(SC[CH]c2ccccc2)cnc1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 164.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.362
- 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 · 24823608