Molecule card · MolClass #41247
24779652
24779652: 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
- 24779652Mitochondrial Fusion · compound_name
- MolClass ID
- 41247
- InChIKey
- AVDBYILHJWJVHU-UHFFFAOYSA-N
- Canonical SMILES
- NN1C(=O)C=NN=C1SCC(=O)Nc2ccc3OCOc3(c2)
- Standard InChI
- InChI=1S/C12H11N5O4S/c13-17-11(19)4-14-16-12(17)22-5-10(18)15-7-1-2-8-9(3-7)21-6-20-8/h1-4H,5-6,13H2,(H,15,18)
- Stored Murcko scaffold
- n1nc(ncc1)SC[CH]Nc2ccc3OCOc3c2
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
- 7
- 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
- 143.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.156
- 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 · 24779652