Molecule card · MolClass #47505
17411535
17411535: 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
- 17411535Mitochondrial Fusion · compound_name
- MolClass ID
- 47505
- InChIKey
- AJXJRICBQFSJJZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)CSC4=Nc2c(ccs2)C3=NC(=O)CN34
- Standard InChI
- InChI=1S/C16H13N3OS2/c1-10-2-4-11(5-3-10)9-22-16-18-15-12(6-7-21-15)14-17-13(20)8-19(14)16/h2-7H,8-9H2,1H3
- Stored Murcko scaffold
- N=1[CH]CN2C(=Nc3sccc3C12)SCc4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.427 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.716
- 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 · 17411535