Molecule card · MolClass #39802
17407521
17407521: 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
- 17407521Mitochondrial Fusion · compound_name
- MolClass ID
- 39802
- InChIKey
- JJTHTXHIRXGBTR-UHFFFAOYSA-N
- Canonical SMILES
- O=C4CCCC=5c2c(ccc1ncccc12)NC(c3cccs3)C4=5
- Standard InChI
- InChI=1S/C20H16N2OS/c23-16-6-1-4-13-18-12-5-2-10-21-14(12)8-9-15(18)22-20(19(13)16)17-7-3-11-24-17/h2-3,5,7-11,20,22H,1,4,6H2
- Stored Murcko scaffold
- n1cccc2c1ccc3NC(c4sccc4)C=5[CH]CCCC5c32
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.4
- 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 · 17407521