Molecule card · MolClass #50904
17415659
17415659: 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
- 17415659Mitochondrial Fusion · compound_name
- MolClass ID
- 50904
- InChIKey
- QKDWKWRBDUXRAP-UHFFFAOYSA-N
- Canonical SMILES
- Fc1cccc(c1)Cn3cc(c2ccccc23)C(N4CCCCC4)=S
- Standard InChI
- InChI=1S/C21H21FN2S/c22-17-8-6-7-16(13-17)14-24-15-19(18-9-2-3-10-20(18)24)21(25)23-11-4-1-5-12-23/h2-3,6-10,13,15H,1,4-5,11-12,14H2
- Stored Murcko scaffold
- c1ccc(cc1)Cn2cc([CH]N3CCCCC3)c4ccccc42
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
- 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
- 40.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.47 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.733
- 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 · 17415659