Molecule card · MolClass #50930
17414593
17414593: 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
- 17414593Mitochondrial Fusion · compound_name
- MolClass ID
- 50930
- InChIKey
- HIEGXKMQARSWDW-UHFFFAOYSA-N
- Canonical SMILES
- CNC(N1CCN(CC1)c2ccc(cc2)[N+](=O)[O-])=S
- Standard InChI
- InChI=1S/C12H16N4O2S/c1-13-12(19)15-8-6-14(7-9-15)10-2-4-11(5-3-10)16(17)18/h2-5H,6-9H2,1H3,(H,13,19)
- Stored Murcko scaffold
- [N]1CCN(c2ccccc2)CC1
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.
- 129401-88-3#3785
- 2214825#10405
- 24825634#49265
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.631
- 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 · 17414593