Molecule card · MolClass #47153
17409522
17409522: 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
- 17409522Mitochondrial Fusion · compound_name
- MolClass ID
- 47153
- InChIKey
- WAKAFONDADPOIZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)CN4C(=O)C2CCCN2c3ccc(C#N)cc34
- Standard InChI
- InChI=1S/C20H19N3O/c1-14-4-6-15(7-5-14)13-23-19-11-16(12-21)8-9-17(19)22-10-2-3-18(22)20(23)24/h4-9,11,18H,2-3,10,13H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]C3N(c4ccccc42)CCC3
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.
- 24819234#43172
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.688
- 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 · 17409522