Molecule card · MolClass #50396
17513853
17513853: 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
- 17513853Mitochondrial Fusion · compound_name
- MolClass ID
- 50396
- InChIKey
- CNLHXGLUVCVAQE-DTQAZKPQSA-N
- Canonical SMILES
- COc1ccc(cc1)C=Cc4nc2ccccc2n4(Cc3ccccc3(OC))
- Standard InChI
- InChI=1S/C24H22N2O2/c1-27-20-14-11-18(12-15-20)13-16-24-25-21-8-4-5-9-22(21)26(24)17-19-7-3-6-10-23(19)28-2/h3-16H,17H2,1-2H3/b16-13+
- Stored Murcko scaffold
- n1c2ccccc2n(c1C=Cc3ccccc3)Cc4ccccc4
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.
- 17511692#50484
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 36.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.386
- 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 · 17513853