Molecule card · MolClass #50881
17416043
17416043: 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
- 17416043Mitochondrial Fusion · compound_name
- MolClass ID
- 50881
- InChIKey
- HHBZKTRVGGHTDQ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC1=Nc3ccccc3(C(=O)N1c2ccc(cc2[N+](=O)[O-])Cl)
- Standard InChI
- InChI=1S/C18H16ClN3O3/c1-2-3-8-17-20-14-7-5-4-6-13(14)18(23)21(17)15-10-9-12(19)11-16(15)22(24)25/h4-7,9-11H,2-3,8H2,1H3
- Stored Murcko scaffold
- N1=CN([CH]c2ccccc12)c3ccccc3
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.
- 1815493#10489
- 1453550#16303
- 1510896#16738
- 1674114#18006
- 103184579#25415
- COC(=O)CSC1=Nc2ccccc2C(=O)N1c1ccccc1#152374
- [O-][N+](=O)c1ccc(cc1C(F)(F)F)N1C=Nc2ccccc2C1=O#153567
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.792 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.546
- 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 · 17416043