Molecule card · MolClass #35557
17388419
17388419: 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
- 17388419Mitochondrial Fusion · compound_name
- MolClass ID
- 35557
- InChIKey
- ROHZVZHNLPXOHY-UHFFFAOYSA-N
- Canonical SMILES
- N#CC(C#N)=C1[N-]c3ccccc3(N=C1[n+]2ccccc2)
- Standard InChI
- InChI=1S/C16H9N5/c17-10-12(11-18)15-16(21-8-4-1-5-9-21)20-14-7-3-2-6-13(14)19-15/h1-9H
- Stored Murcko scaffold
- N=1c2ccccc2[N-][CH]C1[n+]3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.277 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.442
- 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 · 17388419