Molecule card · MolClass #50168
22404712
22404712: 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
- 22404712Mitochondrial Fusion · compound_name
- MolClass ID
- 50168
- InChIKey
- GPRVDBNZTWBIJR-UFFVCSGVSA-N
- Canonical SMILES
- FC(F)(F)c1ccc(c(c1)NN=Cc3ccc(N2CCOCC2)s3)Cl
- Standard InChI
- InChI=1S/C16H15ClF3N3OS/c17-13-3-1-11(16(18,19)20)9-14(13)22-21-10-12-2-4-15(25-12)23-5-7-24-8-6-23/h1-4,9-10,22H,5-8H2/b21-10+
- Stored Murcko scaffold
- N(=Cc1sc(cc1)N2CCOCC2)Nc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.825 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.871
- 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 · 22404712