Molecule card · MolClass #47499
17403116
17403116: 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
- 17403116Mitochondrial Fusion · compound_name
- MolClass ID
- 47499
- InChIKey
- CHSTYASAQDSPGU-UHFFFAOYSA-N
- Canonical SMILES
- Nc1c(cnn1c2cccc(c2)[N+](=O)[O-])c3ccccc3Cl
- Standard InChI
- InChI=1S/C15H11ClN4O2/c16-14-7-2-1-6-12(14)13-9-18-19(15(13)17)10-4-3-5-11(8-10)20(21)22/h1-9H,17H2
- Stored Murcko scaffold
- n1cc(cn1-c2ccccc2)-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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.727 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.21
- 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 · 17403116