Molecule card · MolClass #47353
7964648
7964648: 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
- 7964648Mitochondrial Fusion · compound_name
- MolClass ID
- 47353
- InChIKey
- GRCDDKPFKUODAG-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)NC3C(=O)N(c2ccccc2)C(=O)S3
- Standard InChI
- InChI=1S/C16H14N2O3S/c1-21-13-9-5-6-11(10-13)17-14-15(19)18(16(20)22-14)12-7-3-2-4-8-12/h2-10,14,17H,1H3
- Stored Murcko scaffold
- S1[CH]N([CH]C1Nc2ccccc2)c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.748
- 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 · 7964648