Molecule card · MolClass #50713
17504273
17504273: 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
- 17504273Mitochondrial Fusion · compound_name
- MolClass ID
- 50713
- InChIKey
- RAAATBIUJWVKDA-YBFXNURJSA-N
- Canonical SMILES
- Cc2cc(NN=Cc1ccccc1(O))nc(n2)c3ccccc3(O)
- Standard InChI
- InChI=1S/C18H16N4O2/c1-12-10-17(22-19-11-13-6-2-4-8-15(13)23)21-18(20-12)14-7-3-5-9-16(14)24/h2-11,23-24H,1H3,(H,20,21,22)/b19-11+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2nc(ncc2)-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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.308
- 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 · 17504273