Molecule card · MolClass #42726
24786123
24786123: 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
- 24786123Mitochondrial Fusion · compound_name
- MolClass ID
- 42726
- InChIKey
- XWKUFYWLQQGQNS-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ncc(CN2CCN(Cc1ccccc1)C(CCO)C2)s3
- Standard InChI
- InChI=1S/C18H25N3OS/c1-15-19-11-18(23-15)14-20-8-9-21(17(13-20)7-10-22)12-16-5-3-2-4-6-16/h2-6,11,17,22H,7-10,12-14H2,1H3
- Stored Murcko scaffold
- n1csc(c1)CN2CCN(Cc3ccccc3)CC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.477 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.868
- 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 · 24786123