Molecule card · MolClass #50982
17413134
17413134: 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
- 17413134Mitochondrial Fusion · compound_name
- MolClass ID
- 50982
- InChIKey
- DOPSJRPVRWAEOL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(n1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCCC3
- Standard InChI
- InChI=1S/C18H20N4O3/c1-13-6-5-7-17(19-13)20-18(23)14-8-9-15(16(12-14)22(24)25)21-10-3-2-4-11-21/h5-9,12H,2-4,10-11H2,1H3,(H,19,20,23)
- Stored Murcko scaffold
- n1ccccc1N[CH]c2ccc(cc2)N3CCCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.869
- 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 · 17413134