Molecule card · MolClass #51896
14722051
14722051: 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
- 14722051Mitochondrial Fusion · compound_name
- MolClass ID
- 51896
- InChIKey
- PCOIWUIPQJCYFR-UHFFFAOYSA-N
- Canonical SMILES
- C1CCC(CC1)n5nnnc5(C(c2cccs2)N4CCCC3(CCCCC3)C4)
- Standard InChI
- InChI=1S/C22H33N5S/c1-3-9-18(10-4-1)27-21(23-24-25-27)20(19-11-7-16-28-19)26-15-8-14-22(17-26)12-5-2-6-13-22/h7,11,16,18,20H,1-6,8-10,12-15,17H2
- Stored Murcko scaffold
- n1nc(n(n1)C2CCCCC2)C(c3sccc3)N4CCCC5(C4)CCCCC5
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.598 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.359
- 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 · 14722051