Molecule card · MolClass #44381
4247689
4247689: 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
- 4247689Mitochondrial Fusion · compound_name
- MolClass ID
- 44381
- InChIKey
- GPDZLUNLXHMMLS-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C(=O)NC=2CCSC=2(C(=O)OC)
- Standard InChI
- InChI=1S/C14H15NO4S/c1-18-10-5-3-4-9(8-10)13(16)15-11-6-7-20-12(11)14(17)19-2/h3-5,8H,6-7H2,1-2H3,(H,15,16)
- Stored Murcko scaffold
- S1C=C(N[CH]c2ccccc2)CC1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.405
- 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 · 4247689