Molecule card · MolClass #36698
17509752
17509752: 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
- 17509752Mitochondrial Fusion · compound_name
- MolClass ID
- 36698
- InChIKey
- HRIMPJVBIURDQV-CZUORRHYSA-N
- Canonical SMILES
- O=C2C=C(CC(c1cccs1)C2n3nnc(n3)[N+](=O)[O-])c4ccccc4
- Standard InChI
- InChI=1S/C17H13N5O3S/c23-14-10-12(11-5-2-1-3-6-11)9-13(15-7-4-8-26-15)16(14)21-19-17(18-20-21)22(24)25/h1-8,10,13,16H,9H2/t13-,16-/m1/s1
- Stored Murcko scaffold
- n1nn(nc1)C2[CH]C=C(c3ccccc3)CC2c4sccc4
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
- 4
- 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
- 132.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.726
- 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 · 17509752