Molecule card · MolClass #44229
17509679
17509679: 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
- 17509679Mitochondrial Fusion · compound_name
- MolClass ID
- 44229
- InChIKey
- LUUVVAXVYYNQPB-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CC(=O)N(C)C(=O)N2(CCCCOc1cccc(c1)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C16H19N3O5/c1-12-10-15(20)17(2)16(21)18(12)8-3-4-9-24-14-7-5-6-13(11-14)19(22)23/h5-7,10-11H,3-4,8-9H2,1-2H3
- Stored Murcko scaffold
- [N]1[CH]C=CN([CH]1)CCCCOc2ccccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.98
- 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 · 17509679