Molecule card · MolClass #47418
24822140
24822140: 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
- 24822140Mitochondrial Fusion · compound_name
- MolClass ID
- 47418
- InChIKey
- OCWJWLPXMCLIEK-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc(CCN1C=NC(=O)C(C#N)=C1(C))cc2(OC)
- Standard InChI
- InChI=1S/C16H17N3O3/c1-11-13(9-17)16(20)18-10-19(11)7-6-12-4-5-14(21-2)15(8-12)22-3/h4-5,8,10H,6-7H2,1-3H3
- Stored Murcko scaffold
- N=1[CH]C=CN(C1)CCc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.946
- 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 · 24822140