Molecule card · MolClass #49432
24803844
24803844: 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
- 24803844Mitochondrial Fusion · compound_name
- MolClass ID
- 49432
- InChIKey
- BJJUETIRJVEVLQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(cc1)[N+](=O)[O-])Nc2ccc(c3nonc23)N4CCOCC4
- Standard InChI
- InChI=1S/C17H16N6O5/c24-17(18-11-1-3-12(4-2-11)23(25)26)19-13-5-6-14(16-15(13)20-28-21-16)22-7-9-27-10-8-22/h1-6H,7-10H2,(H2,18,19,24)
- Stored Murcko scaffold
- n1onc2c1c(ccc2N3CCOCC3)N[CH]Nc4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.953
- 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 · 24803844