Molecule card · MolClass #38889
846868
846868: 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
- 846868Mitochondrial Fusion · compound_name
- MolClass ID
- 38889
- InChIKey
- RLCCKONBYMJOPX-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cccc(NC1=NC(N)=NC(C)(C)N1)c2(C)
- Standard InChI
- InChI=1S/C13H19N5/c1-8-6-5-7-10(9(8)2)15-12-16-11(14)17-13(3,4)18-12/h5-7H,1-4H3,(H4,14,15,16,17,18)
- Stored Murcko scaffold
- N=1C=NCNC1Nc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.955
- 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 · 846868