Molecule card · MolClass #50822
17432160
17432160: 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
- 17432160Mitochondrial Fusion · compound_name
- MolClass ID
- 50822
- InChIKey
- IIIUODMAMXAVRP-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)Nc4nc(N)nc(CSc3nc2ccccc2s3)n4
- Standard InChI
- InChI=1S/C19H18N6S2/c1-2-12-7-9-13(10-8-12)21-18-24-16(23-17(20)25-18)11-26-19-22-14-5-3-4-6-15(14)27-19/h3-10H,2,11H2,1H3,(H3,20,21,23,24,25)
- Stored Murcko scaffold
- n1cnc(nc1Nc2ccccc2)CSc3nc4ccccc4s3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 143.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.519 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.469
- 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 · 17432160