Molecule card · MolClass #37962
4254701
4254701: 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
- 4254701Mitochondrial Fusion · compound_name
- MolClass ID
- 37962
- InChIKey
- RXZAFDNTQVGKFZ-UKTHLTGXSA-N
- Canonical SMILES
- CN1CCN(CC1)C=Nc2c(C#N)cnn2(C)
- Standard InChI
- InChI=1S/C11H16N6/c1-15-3-5-17(6-4-15)9-13-11-10(7-12)8-14-16(11)2/h8-9H,3-6H2,1-2H3/b13-9+
- Stored Murcko scaffold
- n1ccc(N=CN2CCNCC2)[nH]1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 232.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.108
- 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 · 4254701