Molecule card · MolClass #42488
24791715
24791715: 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
- 24791715Mitochondrial Fusion · compound_name
- MolClass ID
- 42488
- InChIKey
- ALPZBOMVALHVNJ-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc(ccc2(NC(=O)CN1C=CSC1(=N)))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C12H12N4O4S/c1-20-10-6-8(16(18)19)2-3-9(10)14-11(17)7-15-4-5-21-12(15)13/h2-6,13H,7H2,1H3,(H,14,17)
- Stored Murcko scaffold
- S1C=CN([CH]1)C[CH]Nc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 133.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.093
- 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 · 24791715