Molecule card · MolClass #45867
17516311
17516311: 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
- 17516311Mitochondrial Fusion · compound_name
- MolClass ID
- 45867
- InChIKey
- FABYXPPCSPQKEY-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccccc2(NC(=O)Cc1nc(CCl)cs1)
- Standard InChI
- InChI=1S/C13H13ClN2O2S/c1-18-11-5-3-2-4-10(11)16-12(17)6-13-15-9(7-14)8-19-13/h2-5,8H,6-7H2,1H3,(H,16,17)
- Stored Murcko scaffold
- n1ccsc1C[CH]Nc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.774 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.712
- 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 · 17516311