Molecule card · MolClass #44921
24779669
24779669: 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
- 24779669Mitochondrial Fusion · compound_name
- MolClass ID
- 44921
- InChIKey
- YRJTYCMRGVUIKP-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC(C(=O)O)Sc2nc(N)c(NC(=O)c1ccc(cc1)OCC)c(O)n2
- Standard InChI
- InChI=1S/C19H24N4O5S/c1-3-5-6-13(18(26)27)29-19-22-15(20)14(17(25)23-19)21-16(24)11-7-9-12(10-8-11)28-4-2/h7-10,13H,3-6H2,1-2H3,(H,21,24)(H,26,27)(H3,20,22,23,25)
- Stored Murcko scaffold
- n1cncc(c1)N[CH]c2ccccc2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 172.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.484 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.437
- 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 · 24779669