Molecule card · MolClass #46020
4241412
4241412: 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
- 4241412Mitochondrial Fusion · compound_name
- MolClass ID
- 46020
- InChIKey
- CCIUKSDSELGFMH-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCc2nc3c(O)nc1ccccc1c3(o2)
- Standard InChI
- InChI=1S/C15H16N2O2/c1-2-3-4-9-12-17-13-14(19-12)10-7-5-6-8-11(10)16-15(13)18/h5-8H,2-4,9H2,1H3,(H,16,18)
- Stored Murcko scaffold
- n1coc2c1cnc3ccccc32
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
- 3
- 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
- 59.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.828
- 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 · 4241412