Molecule card · MolClass #41695
17509236
17509236: 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
- 17509236Mitochondrial Fusion · compound_name
- MolClass ID
- 41695
- InChIKey
- IETCWNQSLROKHI-RZZJTRJGSA-N
- Canonical SMILES
- CC3=CC4=NC(=O)C(=Cc1cc(C)n(c1(C))c2ccccc2)C(=N)N4(O3)
- Standard InChI
- InChI=1S/C20H18N4O2/c1-12-9-15(14(3)23(12)16-7-5-4-6-8-16)11-17-19(21)24-18(22-20(17)25)10-13(2)26-24/h4-11,21H,1-3H3/b17-11-,21-19?
- Stored Murcko scaffold
- N=1[CH]C(=Cc2ccn(c2)-c3ccccc3)[CH]N4OC=CC14
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.26
- 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 · 17509236