Molecule card · MolClass #37658
4243125
4243125: 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
- 4243125Mitochondrial Fusion · compound_name
- MolClass ID
- 37658
- InChIKey
- YBYBWOTXDRFMQB-UHFFFAOYSA-N
- Canonical SMILES
- COc2nc(N)nc(CC(=O)C1CC1)n2
- Standard InChI
- InChI=1S/C9H12N4O2/c1-15-9-12-7(11-8(10)13-9)4-6(14)5-2-3-5/h5H,2-4H2,1H3,(H2,10,11,12,13)
- Stored Murcko scaffold
- n1cnc(nc1)C[CH]C2CC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 208.218 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.56
- 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 · 4243125