Molecule card · MolClass #43020
17387509
17387509: 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
- 17387509Mitochondrial Fusion · compound_name
- MolClass ID
- 43020
- InChIKey
- XYHVQMMOVKMGEY-LPYMAVHISA-N
- Canonical SMILES
- CC4=NN=C(c1ccccc1)C(=O)N4(N=Cc3c(O)ccc2ccccc23)
- Standard InChI
- InChI=1S/C21H16N4O2/c1-14-23-24-20(16-8-3-2-4-9-16)21(27)25(14)22-13-18-17-10-6-5-7-15(17)11-12-19(18)26/h2-13,26H,1H3/b22-13+
- Stored Murcko scaffold
- N=1N=C([CH]N(N=Cc2cccc3ccccc23)C1)c4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.532
- 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 · 17387509