Molecule card · MolClass #38851
17507091
17507091: 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
- 17507091Mitochondrial Fusion · compound_name
- MolClass ID
- 38851
- InChIKey
- CNMUPARWXWVKCR-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)N2N=C(C)CC2(O)(c1ccccc1)
- Standard InChI
- InChI=1S/C13H16N2O3/c1-3-18-12(16)15-13(17,9-10(2)14-15)11-7-5-4-6-8-11/h4-8,17H,3,9H2,1-2H3
- Stored Murcko scaffold
- N=1[N]C(c2ccccc2)CC1
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.
- 17415006#33595
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
- 62.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.209
- 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 · 17507091