Molecule card · MolClass #50644
17506059
17506059: 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
- 17506059Mitochondrial Fusion · compound_name
- MolClass ID
- 50644
- InChIKey
- JPRORRZTDQHWFS-UHFFFAOYSA-N
- Canonical SMILES
- CCCSc1ccc2nc(cn2(c1))c3ccccc3
- Standard InChI
- InChI=1S/C16H16N2S/c1-2-10-19-14-8-9-16-17-15(12-18(16)11-14)13-6-4-3-5-7-13/h3-9,11-12H,2,10H2,1H3
- Stored Murcko scaffold
- n1c(cn2ccccc12)-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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.795
- 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 · 17506059