Molecule card · MolClass #52244
3716367
3716367: 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
- 3716367Mitochondrial Fusion · compound_name
- MolClass ID
- 52244
- InChIKey
- DGTWSXWDJPTQCX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1n2cnnc2SCC(=O)Nc4cc(nn4(c3ccccc3))C(C)(C)C
- Standard InChI
- InChI=1S/C24H26N6O2S/c1-24(2,3)20-14-21(30(28-20)17-10-6-5-7-11-17)26-22(31)15-33-23-27-25-16-29(23)18-12-8-9-13-19(18)32-4/h5-14,16H,15H2,1-4H3,(H,26,31)
- Stored Murcko scaffold
- n1nc(SC[CH]Nc2ccnn2-c3ccccc3)n(c1)-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.
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 462.569 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.62
- 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 · 3716367