Molecule card · MolClass #41224
17402063
17402063: 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
- 17402063Mitochondrial Fusion · compound_name
- MolClass ID
- 41224
- InChIKey
- ILVKQWNIKHIELN-REZTVBANSA-N
- Canonical SMILES
- O=[N+]([O-])C(C=C([N+](=O)[O-])Cl)=C2N(CCN2(Cc1ccc(nc1)Cl))Cc3ccc(nc3)Cl
- Standard InChI
- InChI=1S/C18H15Cl3N6O4/c19-15-3-1-12(8-22-15)10-24-5-6-25(11-13-2-4-16(20)23-9-13)18(24)14(26(28)29)7-17(21)27(30)31/h1-4,7-9H,5-6,10-11H2/b17-7+
- Stored Murcko scaffold
- n1cccc(c1)CN2[CH]N(Cc3cnccc3)CC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 485.709 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.272
- 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 · 17402063