Molecule card · MolClass #36803
17385841
17385841: 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
- 17385841Mitochondrial Fusion · compound_name
- MolClass ID
- 36803
- InChIKey
- FNUXBVWMHRWEPT-UHFFFAOYSA-N
- Canonical SMILES
- N#CC=3C(=O)c2nc(NCc1ccccc1)ncc2N4C=CC=CC=34
- Standard InChI
- InChI=1S/C19H13N5O/c20-10-14-15-8-4-5-9-24(15)16-12-22-19(23-17(16)18(14)25)21-11-13-6-2-1-3-7-13/h1-9,12H,11H2,(H,21,22,23)
- Stored Murcko scaffold
- n1cc2c(nc1NCc3ccccc3)[CH]C=C4C=CC=CN42
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
- 6
- 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
- 81.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.027
- 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 · 17385841