Molecule card · MolClass #44239
24806395
24806395: 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
- 24806395Mitochondrial Fusion · compound_name
- MolClass ID
- 44239
- InChIKey
- ZXPRWTBLBVUGIL-UHFFFAOYSA-N
- Canonical SMILES
- C=CCNC(=O)CN1CCC(CC1)n3nnc2cc(ccc23)C(F)(F)F
- Standard InChI
- InChI=1S/C17H20F3N5O/c1-2-7-21-16(26)11-24-8-5-13(6-9-24)25-15-4-3-12(17(18,19)20)10-14(15)22-23-25/h2-4,10,13H,1,5-9,11H2,(H,21,26)
- Stored Murcko scaffold
- n1nn(c2ccccc12)C3CCNCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.112
- 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 · 24806395