Molecule card · MolClass #50307
17517180
17517180: 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
- 17517180Mitochondrial Fusion · compound_name
- MolClass ID
- 50307
- InChIKey
- YMCDMXDIGIITIJ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CCN(CCc2ccccc2)C(NC3CCCCC3)=S
- Standard InChI
- InChI=1S/C23H30N2S/c26-23(24-22-14-8-3-9-15-22)25(18-16-20-10-4-1-5-11-20)19-17-21-12-6-2-7-13-21/h1-2,4-7,10-13,22H,3,8-9,14-19H2,(H,24,26)
- Stored Murcko scaffold
- c1ccc(cc1)CCN([CH]NC2CCCCC2)CCc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.565 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.252
- 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 · 17517180