Molecule card · MolClass #51045
17412403
17412403: 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
- 17412403Mitochondrial Fusion · compound_name
- MolClass ID
- 51045
- InChIKey
- CLLDGZJVIZEVBU-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)OCCn3cc(c2ccccc23)C(N4CCCC4)=S
- Standard InChI
- InChI=1S/C21H22N2OS/c25-21(22-12-6-7-13-22)19-16-23(20-11-5-4-10-18(19)20)14-15-24-17-8-2-1-3-9-17/h1-5,8-11,16H,6-7,12-15H2
- Stored Murcko scaffold
- O(c1ccccc1)CCn2cc([CH]N3CCCC3)c4ccccc42
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
- 1
- 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
- 49.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.479 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.231
- 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 · 17412403