Molecule card · MolClass #48732
4263397
4263397: 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
- 4263397Mitochondrial Fusion · compound_name
- MolClass ID
- 48732
- InChIKey
- CEXKVSIKJROTPA-CJLVFECKSA-N
- Canonical SMILES
- Cn3ncc(C#N)c3(N=CN(Cc1ccccc1)Cc2ccccc2)
- Standard InChI
- InChI=1S/C20H19N5/c1-24-20(19(12-21)13-23-24)22-16-25(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18/h2-11,13,16H,14-15H2,1H3/b22-16+
- Stored Murcko scaffold
- n1ccc(N=CN(Cc2ccccc2)Cc3ccccc3)[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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.765
- 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 · 4263397