Molecule card · MolClass #44920
17409942
17409942: 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
- 17409942Mitochondrial Fusion · compound_name
- MolClass ID
- 44920
- InChIKey
- MLVZGWCMFVCBOY-UHFFFAOYSA-N
- Canonical SMILES
- CCn1c(nnc1SCc2ccc(F)cc2)C3=NN(C=CC3(=O))c4ccccc4
- Standard InChI
- InChI=1S/C21H18FN5OS/c1-2-26-20(23-24-21(26)29-14-15-8-10-16(22)11-9-15)19-18(28)12-13-27(25-19)17-6-4-3-5-7-17/h3-13H,2,14H2,1H3
- Stored Murcko scaffold
- n1nc([nH]c1SCc2ccccc2)C3=NN(C=C[CH]3)c4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.466 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.76
- 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 · 17409942