Molecule card · MolClass #52107
4256954
4256954: 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
- 4256954Mitochondrial Fusion · compound_name
- MolClass ID
- 52107
- InChIKey
- QTDWKLVXZXCNFZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(CN1CCN(CCC#N)CC1)c(O)c(c2)C3(C)(CCCCC3)
- Standard InChI
- InChI=1S/C22H33N3O/c1-18-15-19(17-25-13-11-24(12-14-25)10-6-9-23)21(26)20(16-18)22(2)7-4-3-5-8-22/h15-16,26H,3-8,10-14,17H2,1-2H3
- Stored Murcko scaffold
- c1cc(cc(c1)C2CCCCC2)CN3CCNCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.518 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.071
- 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 · 4256954