Molecule card · MolClass #39756
17407211
17407211: 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
- 17407211Mitochondrial Fusion · compound_name
- MolClass ID
- 39756
- InChIKey
- BNCYWHBVSXUWNQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCc1cccs1)C2CC(=NO2)c3ccccc3[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H15N3O4S/c20-16(17-8-7-11-4-3-9-24-11)15-10-13(18-23-15)12-5-1-2-6-14(12)19(21)22/h1-6,9,15H,7-8,10H2,(H,17,20)
- Stored Murcko scaffold
- N=1OC([CH]NCCc2sccc2)CC1c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.454
- 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 · 17407211