Molecule card · MolClass #41242
848493
848493: 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
- 848493Mitochondrial Fusion · compound_name
- MolClass ID
- 41242
- InChIKey
- SUHNLTKVHGUCDT-UHFFFAOYSA-N
- Canonical SMILES
- CC2=C(C#N)C(=O)N(CCCO)C(O)=C2(CN1CCCCC1)
- Standard InChI
- InChI=1S/C16H23N3O3/c1-12-13(10-17)15(21)19(8-5-9-20)16(22)14(12)11-18-6-3-2-4-7-18/h20,22H,2-9,11H2,1H3
- Stored Murcko scaffold
- n1cccc(c1)CN2CCCCC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.367
- 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 · 848493