Molecule card · MolClass #43117
24834451
24834451: 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
- 24834451Mitochondrial Fusion · compound_name
- MolClass ID
- 43117
- InChIKey
- SBJMDMGCPTXMQK-UHFFFAOYSA-N
- Canonical SMILES
- CCn2c(C)nc1cc(ccc12)C(=O)NNS(=O)(=O)c3c(F)cc(F)c(c3(F))Cl
- Standard InChI
- InChI=1S/C17H14ClF3N4O3S/c1-3-25-8(2)22-12-6-9(4-5-13(12)25)17(26)23-24-29(27,28)16-11(20)7-10(19)14(18)15(16)21/h4-7,24H,3H2,1-2H3,(H,23,26)
- Stored Murcko scaffold
- n1c[nH]c2ccc([CH]NNSc3ccccc3)cc12
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 446.833 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.213
- 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 · 24834451