Molecule card · MolClass #40283
846377
846377: 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
- 846377Mitochondrial Fusion · compound_name
- MolClass ID
- 40283
- InChIKey
- QVTDHYIEVLGFTQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CS(=O)CC(=O)Nc1ccc(cc1)Cl)NCC3OCCc2ccccc23
- Standard InChI
- InChI=1S/C20H21ClN2O4S/c21-15-5-7-16(8-6-15)23-20(25)13-28(26)12-19(24)22-11-18-17-4-2-1-3-14(17)9-10-27-18/h1-8,18H,9-13H2,(H,22,24)(H,23,25)
- Stored Murcko scaffold
- O1CCc2ccccc2C1CN[CH]CSC[CH]Nc3ccccc3
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.912 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.182
- 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 · 846377