Molecule card · MolClass #10373
2299642
2299642: 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
- 2299642HSP90 PPI Inhibition · compound_name7974349Mitochondrial Fusion · compound_name
- MolClass ID
- 10373
- InChIKey
- SZTGXTIRCQBOKL-TWGQIWQCSA-N
- Canonical SMILES
- C=CCSC2=NC(=Cc1ccsc1)C(=O)S2
- Standard InChI
- InChI=1S/C11H9NOS3/c1-2-4-15-11-12-9(10(13)16-11)6-8-3-5-14-7-8/h2-3,5-7H,1,4H2/b9-6-
- Stored Murcko scaffold
- N1=CS[CH]C1=Cc2cscc2
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
- 4
- 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
- 2.259
- 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 · 2299642
Mitochondrial Fusion
Dataset #19 · 7974349