Molecule card · MolClass #50620
17507053
17507053: 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
- 17507053Mitochondrial Fusion · compound_name
- MolClass ID
- 50620
- InChIKey
- MIPUARQYLXBKLS-UHFFFAOYSA-N
- Canonical SMILES
- O=C4c1ccccc1C5=Nc2ccccc2SC(c3ccc(cc3)Cl)C45
- Standard InChI
- InChI=1S/C22H14ClNOS/c23-14-11-9-13(10-12-14)22-19-20(15-5-1-2-6-16(15)21(19)25)24-17-7-3-4-8-18(17)26-22/h1-12,19,22H
- Stored Murcko scaffold
- N=1c2ccccc2SC(c3ccccc3)C4[CH]c5ccccc5C14
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.
- 17506986#50628
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.872 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.975
- 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 · 17507053