Molecule card · MolClass #51046
17411856
17411856: 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
- 17411856Mitochondrial Fusion · compound_name
- MolClass ID
- 51046
- InChIKey
- ZTQVXCWBAVXCSE-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)NC(NCCC(c2ccccc2)c3ccccc3)=S
- Standard InChI
- InChI=1S/C23H24N2OS/c1-26-21-14-8-13-20(17-21)25-23(27)24-16-15-22(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,17,22H,15-16H2,1H3,(H2,24,25,27)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]NCCC(c2ccccc2)c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.516 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.322
- 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 · 17411856