Molecule card · MolClass #45743
843205
843205: 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
- 843205Mitochondrial Fusion · compound_name
- MolClass ID
- 45743
- InChIKey
- IDMYLAIFFSXUIA-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C3C(C(N)=O)=C(C)Nc2ncnn23
- Standard InChI
- InChI=1S/C14H15N5O2/c1-8-11(13(15)20)12(19-14(18-8)16-7-17-19)9-3-5-10(21-2)6-4-9/h3-7,12H,1-2H3,(H2,15,20)(H,16,17,18)
- Stored Murcko scaffold
- n1cnn2c1NC=CC2c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.364
- 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 · 843205