Molecule card · MolClass #45676
17402657
17402657: 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
- 17402657Mitochondrial Fusion · compound_name
- MolClass ID
- 45676
- InChIKey
- MZDOYVWFOCNTDQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C2c3ccsc3(N=CN2(Cc1cccc(c1)C(F)(F)F))
- Standard InChI
- InChI=1S/C14H9F3N2OS/c15-14(16,17)10-3-1-2-9(6-10)7-19-8-18-12-11(13(19)20)4-5-21-12/h1-6,8H,7H2
- Stored Murcko scaffold
- N1=CN([CH]c2ccsc12)Cc3ccccc3
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.
- 17402651#48284
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 60.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.134
- 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 · 17402657