Molecule card · MolClass #45858
17387374
17387374: 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
- 17387374Mitochondrial Fusion · compound_name
- MolClass ID
- 45858
- InChIKey
- ZEJWZGJVLLMJLE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n(n1)C(C[N+](=O)[O-])c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C13H14ClN3O2/c1-9-7-10(2)17(15-9)13(8-16(18)19)11-3-5-12(14)6-4-11/h3-7,13H,8H2,1-2H3
- Stored Murcko scaffold
- n1cccn1Cc2ccccc2
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
- 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
- 279.723 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.421
- 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 · 17387374