Molecule card · MolClass #51042
17412841
17412841: 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
- 17412841Mitochondrial Fusion · compound_name
- MolClass ID
- 51042
- InChIKey
- XGUYKNWCDOOQFE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(O)c(cc1(C))NC(NC(=O)c2ccc(o2)c3ccc(cc3)Cl)=S
- Standard InChI
- InChI=1S/C20H17ClN2O3S/c1-11-9-15(16(24)10-12(11)2)22-20(27)23-19(25)18-8-7-17(26-18)13-3-5-14(21)6-4-13/h3-10,24H,1-2H3,(H2,22,23,25,27)
- Stored Murcko scaffold
- o1c(ccc1-c2ccccc2)[CH]N[CH]Nc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.88 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.617
- 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 · 17412841