Molecule card · MolClass #45783
16953782
16953782: 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
- 16953782Mitochondrial Fusion · compound_name
- MolClass ID
- 45783
- InChIKey
- DBLSKRQNGDNNNQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC3=NS(=O)(=O)c2cc(F)ccc2S3
- Standard InChI
- InChI=1S/C14H11FN2O2S2/c1-9-2-5-11(6-3-9)16-14-17-21(18,19)13-8-10(15)4-7-12(13)20-14/h2-8H,1H3,(H,16,17)
- Stored Murcko scaffold
- N=1Sc2ccccc2SC1Nc3ccccc3
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.
- 14744442#44494
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.504
- 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 · 16953782