Molecule card · MolClass #38101
17387835
17387835: 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
- 17387835Mitochondrial Fusion · compound_name
- MolClass ID
- 38101
- InChIKey
- LUAVQGGQDJGAJV-UHFFFAOYSA-N
- Canonical SMILES
- Cn3ncc(c3(C(=O)Nc2ccn(Cc1ccccc1(F))n2))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H13FN6O3/c1-20-14(12(8-17-20)22(24)25)15(23)18-13-6-7-21(19-13)9-10-4-2-3-5-11(10)16/h2-8H,9H2,1H3,(H,18,19,23)
- Stored Murcko scaffold
- n1ccc([CH]Nc2nn(cc2)Cc3ccccc3)[nH]1
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.569
- 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 · 17387835