Molecule card · MolClass #45539
24819247
24819247: 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
- 24819247Mitochondrial Fusion · compound_name
- MolClass ID
- 45539
- InChIKey
- JEDIJFBWCWEISI-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1c(ccs1)NC(=O)c2cnc3cc(C)nn3(c2(C))
- Standard InChI
- InChI=1S/C15H14N4O3S/c1-8-6-12-16-7-10(9(2)19(12)18-8)14(20)17-11-4-5-23-13(11)15(21)22-3/h4-7H,1-3H3,(H,17,20)
- Stored Murcko scaffold
- n1cc([CH]Nc2cscc2)cn3nccc13
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.
- 24824549#37309
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.758
- 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 · 24819247