Molecule card · MolClass #49064
24830878
24830878: 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
- 24830878Mitochondrial Fusion · compound_name
- MolClass ID
- 49064
- InChIKey
- YQNAYSUOOGCTIN-UHFFFAOYSA-N
- Canonical SMILES
- C1CCC(CC1)NC(Nc3cccc2ccccc23)=S
- Standard InChI
- InChI=1S/C17H20N2S/c20-17(18-14-9-2-1-3-10-14)19-16-12-6-8-13-7-4-5-11-15(13)16/h4-8,11-12,14H,1-3,9-10H2,(H2,18,19,20)
- Stored Murcko scaffold
- c1ccc2c(c1)cccc2N[CH]NC3CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.785
- 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 · 24830878