Molecule card · MolClass #43969
14742089
14742089: 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
- 14742089Mitochondrial Fusion · compound_name
- MolClass ID
- 43969
- InChIKey
- IFIJZNCOBBZODS-WOJGMQOQSA-N
- Canonical SMILES
- CCOc1ccc(cc1)C=NN2C(=O)C(=NN=C2SC)C(C)(C)C
- Standard InChI
- InChI=1S/C17H22N4O2S/c1-6-23-13-9-7-12(8-10-13)11-18-21-15(22)14(17(2,3)4)19-20-16(21)24-5/h7-11H,6H2,1-5H3/b18-11+
- Stored Murcko scaffold
- N=1N=CN(N=Cc2ccccc2)[CH]C1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.596
- 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 · 14742089