Molecule card · MolClass #44398
16953053
16953053: 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
- 16953053Mitochondrial Fusion · compound_name
- MolClass ID
- 44398
- InChIKey
- RZBMWFAPAVMVEA-VBKFSLOCSA-N
- Canonical SMILES
- N#CC(=C(O)C(c1ccccc1)Cl)c3nc2ccccc2s3
- Standard InChI
- InChI=1S/C17H11ClN2OS/c18-15(11-6-2-1-3-7-11)16(21)12(10-19)17-20-13-8-4-5-9-14(13)22-17/h1-9,15,21H/b16-12-
- Stored Murcko scaffold
- n1c(sc2ccccc12)C=CCc3ccccc3
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.
No other molecules currently have this stored scaffold.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.802 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.346
- 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 · 16953053