Molecule card · MolClass #50601
17508095
17508095: 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
- 17508095Mitochondrial Fusion · compound_name
- MolClass ID
- 50601
- InChIKey
- BQLKZWVQCRRRHM-UHFFFAOYSA-N
- Canonical SMILES
- CCc2nn3cc(cnc3(c2(c1ccc(F)cc1)))C(=O)c4cc(ccc4(O))Cl
- Standard InChI
- InChI=1S/C21H15ClFN3O2/c1-2-17-19(12-3-6-15(23)7-4-12)21-24-10-13(11-26(21)25-17)20(28)16-9-14(22)5-8-18(16)27/h3-11,27H,2H2,1H3
- Stored Murcko scaffold
- n1cc([CH]c2ccccc2)cn3ncc(-c4ccccc4)c13
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.815 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.191
- 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 · 17508095