Molecule card · MolClass #44658
14744331
14744331: 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
- 14744331Mitochondrial Fusion · compound_name
- MolClass ID
- 44658
- InChIKey
- ZIKIEHYMGHUZPY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C3(NC(=O)N4c2ccc(C)cc2SC4(=N3))C(F)(F)F
- Standard InChI
- InChI=1S/C18H14F3N3OS/c1-10-3-6-12(7-4-10)17(18(19,20)21)22-15(25)24-13-8-5-11(2)9-14(13)26-16(24)23-17/h3-9H,1-2H3,(H,22,25)
- Stored Murcko scaffold
- N1=C2Sc3ccccc3N2[CH]NC1c4ccccc4
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.
- 14743835#28023
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.975
- 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 · 14744331