Molecule card · MolClass #39022
24813636
24813636: 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
- 24813636Mitochondrial Fusion · compound_name
- MolClass ID
- 39022
- InChIKey
- XGXSVCNPTXUVMD-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1c(csc1N3C(=O)Nc2ccccc2N3(O))c4ccccc4
- Standard InChI
- InChI=1S/C20H17N3O4S/c1-2-27-19(24)17-14(13-8-4-3-5-9-13)12-28-18(17)22-20(25)21-15-10-6-7-11-16(15)23(22)26/h3-12,26H,2H2,1H3,(H,21,25)
- Stored Murcko scaffold
- s1cc(cc1N2[CH]Nc3ccccc3N2)-c4ccccc4
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.
- 24823233#38350
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.004
- 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 · 24813636