Molecule card · MolClass #44357
17410470
17410470: 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
- 17410470Mitochondrial Fusion · compound_name
- MolClass ID
- 44357
- InChIKey
- BSUNJQOXPNXWJQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=C(N(c1ccc(C)cc1)C(=S)S2)SC
- Standard InChI
- InChI=1S/C14H15NO2S3/c1-4-17-13(16)11-12(19-3)15(14(18)20-11)10-7-5-9(2)6-8-10/h5-8H,4H2,1-3H3
- Stored Murcko scaffold
- S1C=CN([CH]1)c2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.473 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.132
- 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 · 17410470