Molecule card · MolClass #43226
24827636
24827636: 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
- 24827636Mitochondrial Fusion · compound_name
- MolClass ID
- 43226
- InChIKey
- XFYXJVNSMDIPTN-UHFFFAOYSA-N
- Canonical SMILES
- CN(C(=O)CSc1ncc(cc1Cl)C(F)(F)F)C3=C(N)N(Cc2ccccc2)C(=O)NC3(=O)
- Standard InChI
- InChI=1S/C20H17ClF3N5O3S/c1-28(14(30)10-33-18-13(21)7-12(8-26-18)20(22,23)24)15-16(25)29(19(32)27-17(15)31)9-11-5-3-2-4-6-11/h2-8H,9-10,25H2,1H3,(H,27,31,32)
- Stored Murcko scaffold
- n1ccccc1SC[CH][N]C=2[CH]N[CH]N(C2)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.
- 24830488#46096
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 133.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 499.896 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.718
- 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 · 24827636