Molecule card · MolClass #42894
3715599
3715599: 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
- 3715599Mitochondrial Fusion · compound_name
- MolClass ID
- 42894
- InChIKey
- CZXKABZGZBYGHS-MFOYZWKCSA-N
- Canonical SMILES
- CCOC(=O)C=C3N(CC(=O)Nc1ccc2CCCc2(c1))C(=O)CS3
- Standard InChI
- InChI=1S/C18H20N2O4S/c1-2-24-18(23)9-17-20(16(22)11-25-17)10-15(21)19-14-7-6-12-4-3-5-13(12)8-14/h6-9H,2-5,10-11H2,1H3,(H,19,21)/b17-9-
- Stored Murcko scaffold
- S1[CH]N([CH]C1)C[CH]Nc2ccc3c(c2)CCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.001
- 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 · 3715599