Molecule card · MolClass #17356
1172381
1172381: 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
- 14732298Mitochondrial Fusion · compound_name
- MolClass ID
- 17356
- InChIKey
- OTIRBBMRSURCPC-UHFFFAOYSA-N
- Canonical SMILES
- CCC2=NC(c1ccccc1)N(O)C2(C)(C)
- Standard InChI
- InChI=1S/C13H18N2O/c1-4-11-13(2,3)15(16)12(14-11)10-8-6-5-7-9-10/h5-9,12,16H,4H2,1-3H3
- Stored Murcko scaffold
- N1=CCNC1c2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 218.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.421
- 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 · 1172381
Mitochondrial Fusion
Dataset #19 · 14732298