Molecule card · MolClass #49448
24802698
24802698: 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
- 24802698Mitochondrial Fusion · compound_name
- MolClass ID
- 49448
- InChIKey
- ZNPYAFUFANSNSW-UHFFFAOYSA-N
- Canonical SMILES
- N=C3C=1CCCCC=1N(Cc2ccc(cc2)[N+](=O)[O-])C=4CCCC3=4
- Standard InChI
- InChI=1S/C19H21N3O2/c20-19-15-4-1-2-6-17(15)21(18-7-3-5-16(18)19)12-13-8-10-14(11-9-13)22(23)24/h8-11,20H,1-7,12H2
- Stored Murcko scaffold
- c1ccc(cc1)CN2C3=C([CH]C4=C2CCCC4)CCC3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.764
- 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 · 24802698