Molecule card · MolClass #10618
898280
898280: 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
- 898280HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10618
- InChIKey
- TWDGUJMSVZCBJL-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c3c1CCCCCc1sc3(NC(=O)c2ccc(C)o2)
- Standard InChI
- InChI=1S/C17H19NO4S/c1-10-8-9-12(22-10)15(19)18-16-14(17(20)21-2)11-6-4-3-5-7-13(11)23-16/h8-9H,3-7H2,1-2H3,(H,18,19)
- Stored Murcko scaffold
- o1cccc1[CH]Nc2sc3c(c2)CCCCC3
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.
- 673766#10771
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
- 96.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.404 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.815
- 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 · 898280