Molecule card · MolClass #9988
3588737
3588737: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3588737HSP90 PPI Inhibition · compound_name7966394Mitochondrial Fusion · compound_name
- MolClass ID
- 9988
- InChIKey
- SSWWLCIIZQNEAE-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c3cc2COc1ccccc1c2s3
- Standard InChI
- InChI=1S/C13H10O3S/c1-15-13(14)11-6-8-7-16-10-5-3-2-4-9(10)12(8)17-11/h2-6H,7H2,1H3
- Stored Murcko scaffold
- O1c2ccccc2-c3sccc3C1
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
- 63.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.635
- 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.
HSP90 PPI Inhibition
Dataset #9 · 3588737
Mitochondrial Fusion
Dataset #19 · 7966394