Molecule card · MolClass #50836
17431663
17431663: 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
- 17431663Mitochondrial Fusion · compound_name
- MolClass ID
- 50836
- InChIKey
- WQMGKVCBGMZBHL-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc4c(N)nc1c5ccccc5(CCc1c4(c2ccc3OCOc3(c2)))
- Standard InChI
- InChI=1S/C21H15N3O2/c22-10-16-19(13-6-8-17-18(9-13)26-11-25-17)15-7-5-12-3-1-2-4-14(12)20(15)24-21(16)23/h1-4,6,8-9H,5,7,11H2,(H2,23,24)
- Stored Murcko scaffold
- n1ccc(-c2ccc3OCOc3c2)c4c1-c5ccccc5CC4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.975
- 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 · 17431663