Molecule card · MolClass #50858
17415967
17415967: 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
- 17415967Mitochondrial Fusion · compound_name
- MolClass ID
- 50858
- InChIKey
- GHIYVFSXQCCCID-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NNc1ccc(cc1)C2CCCCC2)C(O)(c3ccccc3)c4cccs4
- Standard InChI
- InChI=1S/C24H26N2O2S/c27-23(24(28,22-12-7-17-29-22)20-10-5-2-6-11-20)26-25-21-15-13-19(14-16-21)18-8-3-1-4-9-18/h2,5-7,10-18,25,28H,1,3-4,8-9H2,(H,26,27)
- Stored Murcko scaffold
- s1cccc1C([CH]NNc2ccc(cc2)C3CCCCC3)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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.542 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.42
- 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 · 17415967