Molecule card · MolClass #44075
22405976
22405976: 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
- 22405976Mitochondrial Fusion · compound_name
- MolClass ID
- 44075
- InChIKey
- ZBRTVHRVIKDHPC-CXUHLZMHSA-N
- Canonical SMILES
- COc2cc(C=NNC(=O)Cc1cccs1)c(cc2(OC))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H15N3O5S/c1-22-13-6-10(12(18(20)21)8-14(13)23-2)9-16-17-15(19)7-11-4-3-5-24-11/h3-6,8-9H,7H2,1-2H3,(H,17,19)/b16-9+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]Cc2sccc2
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
- 3
- 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
- 131.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.322
- 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 · 22405976