Molecule card · MolClass #10777
667307
667307: 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
- 667307HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10777
- InChIKey
- REPLRRBUVZFLSM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1occc1c2nnc(o2)SCC(=O)C3=Cc4ccccc4(OC3(=O))
- Standard InChI
- InChI=1S/C18H12N2O5S/c1-10-12(6-7-23-10)16-19-20-18(25-16)26-9-14(21)13-8-11-4-2-3-5-15(11)24-17(13)22/h2-8H,9H2,1H3
- Stored Murcko scaffold
- n1nc(oc1SC[CH]C=2[CH]Oc3ccccc3C2)-c4cocc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.251
- 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 · 667307