Molecule card · MolClass #51041
17412797
17412797: 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
- 17412797Mitochondrial Fusion · compound_name
- MolClass ID
- 51041
- InChIKey
- HLPBBOFOAYRJHN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)Cn4c(Cc2ccccc2)nc3ccccc34
- Standard InChI
- InChI=1S/C22H20N2/c1-17-11-13-19(14-12-17)16-24-21-10-6-5-9-20(21)23-22(24)15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2n(c1Cc3ccccc3)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.
- 17434145#50733
- 17414587#50953
- COc1ccc(cc1)C(O)c1nc2ccccc2n1Cc1ccccc1#152440
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 17.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.533
- 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 · 17412797