Molecule card · MolClass #50435
17512882
17512882: 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
- 17512882Mitochondrial Fusion · compound_name
- MolClass ID
- 50435
- InChIKey
- TWMNSQGYKDIDRO-KGENOOAVSA-N
- Canonical SMILES
- Cc3cc(NN=Cc1ccccc1)nc(NCc2ccccc2)n3
- Standard InChI
- InChI=1S/C19H19N5/c1-15-12-18(24-21-14-17-10-6-3-7-11-17)23-19(22-15)20-13-16-8-4-2-5-9-16/h2-12,14H,13H2,1H3,(H2,20,22,23,24)/b21-14+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2nc(ncc2)NCc3ccccc3
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.
- 17512714#50411
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.175
- 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 · 17512882