Molecule card · MolClass #37862
3713047
3713047: 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
- 3713047Mitochondrial Fusion · compound_name
- MolClass ID
- 37862
- InChIKey
- UQKAEJVGHFEFGU-SEYXRHQNSA-N
- Canonical SMILES
- Cn2c3ccccc3(nc2(C(C#N)=C1CCCCCN1))
- Standard InChI
- InChI=1S/C16H18N4/c1-20-15-9-5-4-8-14(15)19-16(20)12(11-17)13-7-3-2-6-10-18-13/h4-5,8-9,18H,2-3,6-7,10H2,1H3/b13-12-
- Stored Murcko scaffold
- n1c(C=C2NCCCCC2)[nH]c3ccccc13
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.435
- 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 · 3713047