Molecule card · MolClass #48110
24824305
24824305: 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
- 24824305Mitochondrial Fusion · compound_name
- MolClass ID
- 48110
- InChIKey
- PWEMUZCUKKHYDH-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)NC(=O)CN4C=Nc3c(nnn3(c2ccc(C)cc2))C4(=O)
- Standard InChI
- InChI=1S/C20H18N6O3/c1-13-3-7-15(8-4-13)26-19-18(23-24-26)20(28)25(12-21-19)11-17(27)22-14-5-9-16(29-2)10-6-14/h3-10,12H,11H2,1-2H3,(H,22,27)
- Stored Murcko scaffold
- n1nn(-c2ccccc2)c3N=CN([CH]c13)C[CH]Nc4ccccc4
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.
- 24824090#48098
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.96
- 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 · 24824305