Molecule card · MolClass #42992
7975813
7975813: 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
- 7975813Mitochondrial Fusion · compound_name
- MolClass ID
- 42992
- InChIKey
- KTEXKYBTXXEILD-CIAFOILYSA-N
- Canonical SMILES
- CC=3C=CC4=NC(NCc1ccco1)=C(C=NCc2ccco2)C(=O)N4(C=3)
- Standard InChI
- InChI=1S/C20H18N4O3/c1-14-6-7-18-23-19(22-11-16-5-3-9-27-16)17(20(25)24(18)13-14)12-21-10-15-4-2-8-26-15/h2-9,12-13,22H,10-11H2,1H3/b21-12+
- Stored Murcko scaffold
- N(=CC=1[CH]N2C=CC=CC2=NC1NCc3occc3)Cc4occc4
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.185
- 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 · 7975813