Molecule card · MolClass #42181
22413860
22413860: 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
- 22413860Mitochondrial Fusion · compound_name
- MolClass ID
- 42181
- InChIKey
- HHUSKCLQTVCPAY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn1cnc(c1)[N+](=O)[O-])NC2CCCC2
- Standard InChI
- InChI=1S/C10H14N4O3/c15-10(12-8-3-1-2-4-8)6-13-5-9(11-7-13)14(16)17/h5,7-8H,1-4,6H2,(H,12,15)
- Stored Murcko scaffold
- n1ccn(c1)C[CH]NC2CCCC2
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.
- 17409170#33520
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.244 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.072
- 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 · 22413860