Molecule card · MolClass #43384
4257127
4257127: 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
- 4257127Mitochondrial Fusion · compound_name
- MolClass ID
- 43384
- InChIKey
- GOBOLQOWNZUPJU-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c(N)c(C#N)c1CCCCCn12
- Standard InChI
- InChI=1S/C13H17N3O2/c1-2-18-13(17)12-11(15)9(8-14)10-6-4-3-5-7-16(10)12/h2-7,15H2,1H3
- Stored Murcko scaffold
- c1cc2n(c1)CCCCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.779
- 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 · 4257127