Molecule card · MolClass #45322
24803625
24803625: 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
- 24803625Mitochondrial Fusion · compound_name
- MolClass ID
- 45322
- InChIKey
- QKXKUIAPPYXYNS-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)NC(=O)c1nn2c(cc(nc2(c1Cl))c3ccco3)C(F)(F)F
- Standard InChI
- InChI=1S/C15H12ClF3N4O2/c1-7(2)20-14(24)12-11(16)13-21-8(9-4-3-5-25-9)6-10(15(17,18)19)23(13)22-12/h3-7H,1-2H3,(H,20,24)
- Stored Murcko scaffold
- n1ccc2nc(ccn12)-c3occc3
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.
- 858159#43746
- 14725080#45156
- CCC(C)(NC(=O)c1cnn2C(=CC(=Nc21)c1occc1)C(F)(F)F)C#C#151561
- OC(=O)c1cnn2c1N=C(C=C2C(F)(F)F)c1occc1#151729
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.73 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.065
- 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 · 24803625