Molecule card · MolClass #51129
17406903
17406903: 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
- 17406903Mitochondrial Fusion · compound_name
- MolClass ID
- 51129
- InChIKey
- RCBCVPIMLVMNOK-UHFFFAOYSA-N
- Canonical SMILES
- O=C2c4ccccc4(N=C(N2(Cc1ccccc1))SCc3ccccc3Cl)
- Standard InChI
- InChI=1S/C22H17ClN2OS/c23-19-12-6-4-10-17(19)15-27-22-24-20-13-7-5-11-18(20)21(26)25(22)14-16-8-2-1-3-9-16/h1-13H,14-15H2
- Stored Murcko scaffold
- N1=C(SCc2ccccc2)N([CH]c3ccccc13)Cc4ccccc4
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.
- 22401062#34942
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.903 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.368
- 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 · 17406903