Molecule card · MolClass #41712
24779537
24779537: 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
- 24779537Mitochondrial Fusion · compound_name
- MolClass ID
- 41712
- InChIKey
- YPFVACQLVNMMCL-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)NC(=O)CSC2=NN=C(CCC(=O)O)C(=O)N2(N)
- Standard InChI
- InChI=1S/C15H17N5O5S/c1-25-10-4-2-9(3-5-10)17-12(21)8-26-15-19-18-11(6-7-13(22)23)14(24)20(15)16/h2-5H,6-8,16H2,1H3,(H,17,21)(H,22,23)
- Stored Murcko scaffold
- n1nc(ncc1)SC[CH]Nc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 171.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.133
- 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 · 24779537