Molecule card · MolClass #48945
17402833
17402833: 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
- 17402833Mitochondrial Fusion · compound_name
- MolClass ID
- 48945
- InChIKey
- NUBKPQCVDFSERI-UHFFFAOYSA-N
- Canonical SMILES
- Fc1ccc(cc1)Sc2cc(c(nn2)c3ccccc3)Cl
- Standard InChI
- InChI=1S/C16H10ClFN2S/c17-14-10-15(21-13-8-6-12(18)7-9-13)19-20-16(14)11-4-2-1-3-5-11/h1-10H
- Stored Murcko scaffold
- n1nc(ccc1Sc2ccccc2)-c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.782 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.036
- 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 · 17402833