Molecule card · MolClass #10051
3239562
3239562: 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
- 3239562HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10051
- InChIKey
- RNUVLOMZPUVHCA-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c3c(NC(=O)c1cccs1)c2ccccc2s3
- Standard InChI
- InChI=1S/C15H11NO3S2/c1-19-15(18)13-12(9-5-2-3-6-10(9)21-13)16-14(17)11-7-4-8-20-11/h2-8H,1H3,(H,16,17)
- Stored Murcko scaffold
- s1cccc1[CH]Nc2csc3ccccc32
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.145
- 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 · 3239562