Molecule card · MolClass #46989
24796405
24796405: 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
- 24796405Mitochondrial Fusion · compound_name
- MolClass ID
- 46989
- InChIKey
- CRQLNUKMODHJOX-UHFFFAOYSA-N
- Canonical SMILES
- CC(c1ccccc1)n4c(CN3N=Cc2ccccc2C3(=O))nnc4S
- Standard InChI
- InChI=1S/C19H17N5OS/c1-13(14-7-3-2-4-8-14)24-17(21-22-19(24)26)12-23-18(25)16-10-6-5-9-15(16)11-20-23/h2-11,13H,12H2,1H3,(H,22,26)
- Stored Murcko scaffold
- n1nc(n(c1)Cc2ccccc2)CN3N=Cc4ccccc4[CH]3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.541
- 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 · 24796405