Molecule card · MolClass #50956
17413573
17413573: 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
- 17413573Mitochondrial Fusion · compound_name
- MolClass ID
- 50956
- InChIKey
- JYDNZIKPNQPVLU-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(C)c(Cn1cnc(c1)c2ccc(cc2)[N+](=O)[O-])c(C)c3
- Standard InChI
- InChI=1S/C19H19N3O2/c1-13-8-14(2)18(15(3)9-13)10-21-11-19(20-12-21)16-4-6-17(7-5-16)22(23)24/h4-9,11-12H,10H2,1-3H3
- Stored Murcko scaffold
- n1cn(cc1-c2ccccc2)Cc3ccccc3
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
- 1
- 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
- 60.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.443
- 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 · 17413573