Molecule card · MolClass #36183
24811376
24811376: 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
- 24811376Mitochondrial Fusion · compound_name
- MolClass ID
- 36183
- InChIKey
- ASTAOQLBUXWNNV-FNORWQNLSA-N
- Canonical SMILES
- CN1CCNC1(=C(C(=C(Cl)Cl)Cl)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C7H8Cl3N3O2/c1-12-3-2-11-7(12)5(13(14)15)4(8)6(9)10/h11H,2-3H2,1H3/b7-5+
- Stored Murcko scaffold
- [CH]1NCCN1
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.
- 96-45-7#4082
- 24806075#26673
- 852650#33544
- N=C1NCCN1CC(=O)O#155870
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.516 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.183
- 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 · 24811376