Molecule card · MolClass #40668
17504035
17504035: 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
- 17504035Mitochondrial Fusion · compound_name
- MolClass ID
- 40668
- InChIKey
- NYTLISMVDXTRJA-GHXNOFRVSA-N
- Canonical SMILES
- NC3=NC(=O)C(=Cc2cn(CCC(=O)O)nc2(c1ccc(F)cc1))S3
- Standard InChI
- InChI=1S/C16H13FN4O3S/c17-11-3-1-9(2-4-11)14-10(7-12-15(24)19-16(18)25-12)8-21(20-14)6-5-13(22)23/h1-4,7-8H,5-6H2,(H,22,23)(H2,18,19,24)/b12-7-
- Stored Murcko scaffold
- N1=CSC([CH]1)=Cc2c[nH]nc2-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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.767
- 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 · 17504035