Molecule card · MolClass #50878
17415481
17415481: 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
- 17415481Mitochondrial Fusion · compound_name
- MolClass ID
- 50878
- InChIKey
- SEZGQWZDAFYNQP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))C(=O)NC(Nc2ccccc2C(F)(F)F)=S
- Standard InChI
- InChI=1S/C17H15F3N2OS/c1-10-7-8-12(9-11(10)2)15(23)22-16(24)21-14-6-4-3-5-13(14)17(18,19)20/h3-9H,1-2H3,(H2,21,22,23,24)
- 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
- 17512243#50489
- 17505969#50653
- 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
- 3
- 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
- 73.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.244
- 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 · 17415481