Molecule card · MolClass #42718
3714321
3714321: 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
- 3714321Mitochondrial Fusion · compound_name
- MolClass ID
- 42718
- InChIKey
- MWPCIJANSMOIRZ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1=C(OC(N)=C(C#N)C1(C(C)C))c2ccccc2
- Standard InChI
- InChI=1S/C18H20N2O3/c1-4-22-18(21)15-14(11(2)3)13(10-19)17(20)23-16(15)12-8-6-5-7-9-12/h5-9,11,14H,4,20H2,1-3H3
- Stored Murcko scaffold
- O1C=CCC=C1c2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.646
- 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 · 3714321