Molecule card · MolClass #9901
5310740
5310740: 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
- 5310740HSP90 PPI Inhibition · compound_name7974726Mitochondrial Fusion · compound_name
- MolClass ID
- 9901
- InChIKey
- MYVZLCKDZMGVKR-RXXVAJQJSA-N
- Canonical SMILES
- CSC2=NC(=CC=Cc1cccs1)C(=O)S2
- Standard InChI
- InChI=1S/C11H9NOS3/c1-14-11-12-9(10(13)16-11)6-2-4-8-5-3-7-15-8/h2-7H,1H3/b4-2+,9-6-
- Stored Murcko scaffold
- N1=CS[CH]C1=CC=Cc2sccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.888
- 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 · 5310740
Mitochondrial Fusion
Dataset #19 · 7974726