Molecule card · MolClass #52139
4250993
4250993: 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
- 4250993Mitochondrial Fusion · compound_name
- MolClass ID
- 52139
- InChIKey
- LWSCACKGCDGOSH-UHFFFAOYSA-N
- Canonical SMILES
- Cn2c(cc1c2(ccs1))C(=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F
- Standard InChI
- InChI=1S/C19H18F3N3OS/c1-23-15-5-10-27-17(15)12-16(23)18(26)25-8-6-24(7-9-25)14-4-2-3-13(11-14)19(20,21)22/h2-5,10-12H,6-9H2,1H3
- Stored Murcko scaffold
- s1ccc2[nH]c(cc12)[CH]N3CCN(c4ccccc4)CC3
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
- 3
- 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
- 56.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.282
- 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 · 4250993