Molecule card · MolClass #37997
17506031
17506031: 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
- 17506031Mitochondrial Fusion · compound_name
- MolClass ID
- 37997
- InChIKey
- TWGNJPCDRPOIHZ-UHFFFAOYSA-N
- Canonical SMILES
- Nc2nc1ccccc1n2C(=O)c3ccco3
- Standard InChI
- InChI=1S/C12H9N3O2/c13-12-14-8-4-1-2-5-9(8)15(12)11(16)10-6-3-7-17-10/h1-7H,(H2,13,14)
- Stored Murcko scaffold
- n1cn([CH]c2occc2)c3ccccc13
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
- 3
- 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
- 74.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.219 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.209
- 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 · 17506031