Molecule card · MolClass #47319
14739732
14739732: 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
- 14739732Mitochondrial Fusion · compound_name
- MolClass ID
- 47319
- InChIKey
- HYFLCTRQSIZHPA-ZCXUNETKSA-N
- Canonical SMILES
- COc1ccc(C)c3c1N(C)C(=NC(=O)c2ccccc2)S3
- Standard InChI
- InChI=1S/C17H16N2O2S/c1-11-9-10-13(21-3)14-15(11)22-17(19(14)2)18-16(20)12-7-5-4-6-8-12/h4-10H,1-3H3/b18-17-
- Stored Murcko scaffold
- N([CH]c1ccccc1)=C2Sc3ccccc3N2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.341
- 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 · 14739732