Molecule card · MolClass #45864
7978046
7978046: 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
- 7978046Mitochondrial Fusion · compound_name
- MolClass ID
- 45864
- InChIKey
- LDNYSHVCLQQWTK-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C3OC(=O)c2ccccc2S3
- Standard InChI
- InChI=1S/C15H12O3S/c1-17-11-8-6-10(7-9-11)15-18-14(16)12-4-2-3-5-13(12)19-15/h2-9,15H,1H3
- Stored Murcko scaffold
- O1[CH]c2ccccc2SC1c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.795
- 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 · 7978046