Molecule card · MolClass #41437
4246348
4246348: 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
- 4246348Mitochondrial Fusion · compound_name
- MolClass ID
- 41437
- InChIKey
- YHHKGTMMDCCQAS-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1c(C)n(c(C)c1(C(=O)OCC))N2C(=O)CSC2=S
- Standard InChI
- InChI=1S/C15H18N2O5S2/c1-5-21-13(19)11-8(3)16(17-10(18)7-24-15(17)23)9(4)12(11)14(20)22-6-2/h5-7H2,1-4H3
- Stored Murcko scaffold
- S1[CH]N([CH]C1)n2cccc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.447 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.812
- 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 · 4246348