Molecule card · MolClass #41693
24808480
24808480: 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
- 24808480Mitochondrial Fusion · compound_name
- MolClass ID
- 41693
- InChIKey
- BPPKSTRNRPVONX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn1cc(nc1[N+](=O)[O-])[N+](=O)[O-])N2CCN(CC2)c3ccccc3
- Standard InChI
- InChI=1S/C15H16N6O5/c22-14(11-19-10-13(20(23)24)16-15(19)21(25)26)18-8-6-17(7-9-18)12-4-2-1-3-5-12/h1-5,10H,6-9,11H2
- Stored Murcko scaffold
- n1ccn(c1)C[CH]N2CCN(c3ccccc3)CC2
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.95
- 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 · 24808480