Molecule card · MolClass #39493
17412083
17412083: 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
- 17412083Mitochondrial Fusion · compound_name
- MolClass ID
- 39493
- InChIKey
- MVEATXROYCMTPN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCCn1cnc(n1)[N+](=O)[O-])Nc2ccc(c(c2)Cl)Cl
- Standard InChI
- InChI=1S/C12H11Cl2N5O3/c13-9-4-3-8(6-10(9)14)16-11(20)2-1-5-18-7-15-12(17-18)19(21)22/h3-4,6-7H,1-2,5H2,(H,16,20)
- Stored Murcko scaffold
- n1cnn(c1)CCC[CH]Nc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.154 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.613
- 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 · 17412083