Molecule card · MolClass #49159
24821420
24821420: 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
- 24821420Mitochondrial Fusion · compound_name
- MolClass ID
- 49159
- InChIKey
- JPNPFHNYFAIFNH-UHFFFAOYSA-N
- Canonical SMILES
- NNC(=O)c2cc1c(ncnc1s2)N3CCC(CC3)Cc4ccccc4
- Standard InChI
- InChI=1S/C19H21N5OS/c20-23-18(25)16-11-15-17(21-12-22-19(15)26-16)24-8-6-14(7-9-24)10-13-4-2-1-3-5-13/h1-5,11-12,14H,6-10,20H2,(H,23,25)
- Stored Murcko scaffold
- n1cnc(c2ccsc12)N3CCC(Cc4ccccc4)CC3
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.
- 24825594#49110
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 112.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.47 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.499
- 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 · 24821420