Molecule card · MolClass #49087
24829980
24829980: 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
- 24829980Mitochondrial Fusion · compound_name
- MolClass ID
- 49087
- InChIKey
- YGRYFCZQGYTLSY-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c2ccccc2(NC(NC1CCCCC1)=S)
- Standard InChI
- InChI=1S/C17H26N2S/c1-17(2,3)14-11-7-8-12-15(14)19-16(20)18-13-9-5-4-6-10-13/h7-8,11-13H,4-6,9-10H2,1-3H3,(H2,18,19,20)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]NC2CCCCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.468 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.125
- 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 · 24829980