Molecule card · MolClass #40350
3713074
3713074: 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
- 3713074Mitochondrial Fusion · compound_name
- MolClass ID
- 40350
- InChIKey
- MHTORVLDFGQKOG-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CN(C(=O)CSc2nnc1c(cc(cn12)C(F)(F)F)Cl)C3CCS(=O)(=O)C3
- Standard InChI
- InChI=1S/C17H20ClF3N4O3S2/c1-10(2)6-24(12-3-4-30(27,28)9-12)14(26)8-29-16-23-22-15-13(18)5-11(7-25(15)16)17(19,20)21/h5,7,10,12H,3-4,6,8-9H2,1-2H3
- Stored Murcko scaffold
- n1nc2ccccn2c1SC[CH][N]C3CSCC3
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.
- 24827583#40390
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 484.947 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.136
- 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 · 3713074