Molecule card · MolClass #44811
24832336
24832336: 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
- 24832336Mitochondrial Fusion · compound_name
- MolClass ID
- 44811
- InChIKey
- MYMSJJJVXNXMNT-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccccc4(NC(=O)COn2nnc1ccc(cc12)S(=O)(=O)N3CCOCC3)
- Standard InChI
- InChI=1S/C19H21N5O6S/c1-28-18-5-3-2-4-16(18)20-19(25)13-30-24-17-12-14(6-7-15(17)21-22-24)31(26,27)23-8-10-29-11-9-23/h2-7,12H,8-11,13H2,1H3,(H,20,25)
- Stored Murcko scaffold
- n1nn(OC[CH]Nc2ccccc2)c3cc(SN4CCOCC4)ccc13
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.
- 24832403#46357
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 133.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 447.467 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.45
- 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 · 24832336