Molecule card · MolClass #41246
24803085
24803085: 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
- 24803085Mitochondrial Fusion · compound_name
- MolClass ID
- 41246
- InChIKey
- LKWVVCSJBMZGAM-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)NC(c2ccc1cccnc1c2(O))c3cccs3
- Standard InChI
- InChI=1S/C17H16N2O2S/c1-2-14(20)19-16(13-6-4-10-22-13)12-8-7-11-5-3-9-18-15(11)17(12)21/h3-10,16,21H,2H2,1H3,(H,19,20)
- Stored Murcko scaffold
- n1cccc2ccc(cc12)Cc3sccc3
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
- 4
- 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
- 90.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.436
- 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 · 24803085