Molecule card · MolClass #40183
24830554
24830554: 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
- 24830554Mitochondrial Fusion · compound_name
- MolClass ID
- 40183
- InChIKey
- VCZICHBWCOUZFU-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c2cc1COCOc1c(c2)CSc3ncccn3
- Standard InChI
- InChI=1S/C13H11N3O4S/c17-16(18)11-4-9-6-19-8-20-12(9)10(5-11)7-21-13-14-2-1-3-15-13/h1-5H,6-8H2
- Stored Murcko scaffold
- n1cccnc1SCc2cccc3c2OCOC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.447
- 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 · 24830554