Molecule card · MolClass #38292
4249834
4249834: 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
- 4249834Mitochondrial Fusion · compound_name
- MolClass ID
- 38292
- InChIKey
- VLQRTOJDGFJEIE-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)N2C(N)=NC(N)=NC2(C)(C)
- Standard InChI
- InChI=1S/C13H19N5O/c1-4-19-10-7-5-9(6-8-10)18-12(15)16-11(14)17-13(18,2)3/h5-8H,4H2,1-3H3,(H4,14,15,16,17)
- Stored Murcko scaffold
- N=1C=NCN(C1)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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.85
- 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 · 4249834