Molecule card · MolClass #47053
24831745
24831745: 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
- 24831745Mitochondrial Fusion · compound_name
- MolClass ID
- 47053
- InChIKey
- IZRUDLAJRNMQMT-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCCCN1C(=O)CN2C=Nc3cc(ccc3(C2(=O)))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H18N4O4/c1-11-4-2-3-7-19(11)15(21)9-18-10-17-14-8-12(20(23)24)5-6-13(14)16(18)22/h5-6,8,10-11H,2-4,7,9H2,1H3
- Stored Murcko scaffold
- N1=CN([CH]c2ccccc12)C[CH]N3CCCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.369
- 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 · 24831745