Molecule card · MolClass #42610
24795180
24795180: 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
- 24795180Mitochondrial Fusion · compound_name
- MolClass ID
- 42610
- InChIKey
- GSKIGNVZHUYQIW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn1cc(cn1)[N+](=O)[O-])N2CCc3ccccc3(C2)
- Standard InChI
- InChI=1S/C14H14N4O3/c19-14(10-17-9-13(7-15-17)18(20)21)16-6-5-11-3-1-2-4-12(11)8-16/h1-4,7,9H,5-6,8,10H2
- Stored Murcko scaffold
- n1cccn1C[CH]N2Cc3ccccc3CC2
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.
- 17387149#47409
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
- 81.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.287 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.684
- 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 · 24795180