Molecule card · MolClass #45152
14738997
14738997: 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
- 14738997Mitochondrial Fusion · compound_name
- MolClass ID
- 45152
- InChIKey
- WTHQGBYMMBPMJE-UHFFFAOYSA-N
- Canonical SMILES
- Cn3c(nc2c4ccccc4(c1ccccc1c23))c5ccc(C=O)s5
- Standard InChI
- InChI=1S/C21H14N2OS/c1-23-20-17-9-5-3-7-15(17)14-6-2-4-8-16(14)19(20)22-21(23)18-11-10-13(12-24)25-18/h2-12H,1H3
- Stored Murcko scaffold
- n1c([nH]c2c1c3ccccc3c4ccccc42)-c5sccc5
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.416 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.489
- 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 · 14738997