Molecule card · MolClass #45227
17505543
17505543: 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
- 17505543Mitochondrial Fusion · compound_name
- MolClass ID
- 45227
- InChIKey
- RKJVIPPDRQKDOQ-UHFFFAOYSA-N
- Canonical SMILES
- Oc1cc(O)c3c(n1)c2c(cc(nc2s3)c4cccnc4)C(F)(F)F
- Standard InChI
- InChI=1S/C16H8F3N3O2S/c17-16(18,19)8-4-9(7-2-1-3-20-6-7)21-15-12(8)13-14(25-15)10(23)5-11(24)22-13/h1-6H,(H2,22,23,24)
- Stored Murcko scaffold
- n1cccc(c1)-c2nc3sc4cccnc4c3cc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.427
- 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 · 17505543