Molecule card · MolClass #51271
17388371
17388371: 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
- 17388371Mitochondrial Fusion · compound_name
- MolClass ID
- 51271
- InChIKey
- DESWCCPGDMZKMJ-UHFFFAOYSA-N
- Canonical SMILES
- COc3cc(CNn1c(C)nnc1S)cc(c3(OCc2ccc(F)cc2))Cl
- Standard InChI
- InChI=1S/C18H18ClFN4O2S/c1-11-22-23-18(27)24(11)21-9-13-7-15(19)17(16(8-13)25-2)26-10-12-3-5-14(20)6-4-12/h3-8,21H,9-10H2,1-2H3,(H,23,27)
- Stored Murcko scaffold
- n1ncn(c1)NCc2ccc(OCc3ccccc3)cc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.879 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.175
- 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 · 17388371