Molecule card · MolClass #14741
3038012
3038012: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4256286Mitochondrial Fusion · compound_name
- MolClass ID
- 14741
- InChIKey
- JPPXBVKXMNCUGA-UHFFFAOYSA-N
- Canonical SMILES
- Nc3ncnc2c3(ncn2(CCN1CCCCC1))
- Standard InChI
- InChI=1S/C12H18N6/c13-11-10-12(15-8-14-11)18(9-16-10)7-6-17-4-2-1-3-5-17/h8-9H,1-7H2,(H2,13,14,15)
- Stored Murcko scaffold
- n1cnc2c(ncn2CCN3CCCCC3)c1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.609
- 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.
Auto-fluorescence Prediction
Dataset #13 · 3038012
Mitochondrial Fusion
Dataset #19 · 4256286