Molecule card · MolClass #44441
17387752
17387752: 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
- 17387752Mitochondrial Fusion · compound_name
- MolClass ID
- 44441
- InChIKey
- HNBHNXZIIZEVMW-VLGSPTGOSA-N
- Canonical SMILES
- CC3=C(c1ccc(F)cc1)N(C)C(=NC(=O)c2ccco2)S3
- Standard InChI
- InChI=1S/C16H13FN2O2S/c1-10-14(11-5-7-12(17)8-6-11)19(2)16(22-10)18-15(20)13-4-3-9-21-13/h3-9H,1-2H3/b18-16-
- Stored Murcko scaffold
- N([CH]c1occc1)=C2SC=C(N2)c3ccccc3
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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.839
- 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 · 17387752