Molecule card · MolClass #50489
17512243
17512243: 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
- 17512243Mitochondrial Fusion · compound_name
- MolClass ID
- 50489
- InChIKey
- HNJFNNBIALTGRO-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C(O)(c2ccc(NC(NC(=O)c1ccc(cc1Cl)Cl)=S)c(C)c2)C(F)(F)F
- Standard InChI
- InChI=1S/C20H17Cl2F3N2O4S/c1-3-31-17(29)19(30,20(23,24)25)11-4-7-15(10(2)8-11)26-18(32)27-16(28)13-6-5-12(21)9-14(13)22/h4-9,30H,3H2,1-2H3,(H2,26,27,28,32)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N[CH]Nc2ccccc2
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.
- 35367-38-5#2728
- 1917841#13082
- 1919445#13338
- 17505969#50653
- 17415481#50878
- S 03773#53489
- S 02850#80658
- CD 04311#80903
- S 03092#81230
- Fc1ccccc1NC(=S)NC(=O)c1ccccc1#152405
- CC(C)c1ccc(NC(=S)NC(=O)c2ccc(cc2)C(F)(F)F)cc1#154950
- FC(F)(F)Oc1ccc(NC(=O)NC(=O)c2ccccc2Cl)cc1#156058
- FC(C(F)(F)F)C(F)(F)Oc1cc(Cl)c(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl#156125
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 509.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.611
- 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 · 17512243