Molecule card · MolClass #10653
868688
868688: 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
- 868688HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10653
- InChIKey
- MNIRUSQTAOVRIE-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c(CC)c(C)sc2(NC(=O)c1cccs1)
- Standard InChI
- InChI=1S/C15H17NO3S2/c1-4-10-9(3)21-14(12(10)15(18)19-5-2)16-13(17)11-7-6-8-20-11/h6-8H,4-5H2,1-3H3,(H,16,17)
- Stored Murcko scaffold
- s1cccc1[CH]Nc2sccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.433 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.686
- 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 · 868688