Molecule card · MolClass #10644
877495
877495: 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
- 877495HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10644
- InChIKey
- KYBCGOVXKZSSPV-UHFFFAOYSA-N
- Canonical SMILES
- Cc3oc(cc3(COc2cccc1cccnc12))C(O)=O
- Standard InChI
- InChI=1S/C16H13NO4/c1-10-12(8-14(21-10)16(18)19)9-20-13-6-2-4-11-5-3-7-17-15(11)13/h2-8H,9H2,1H3,(H,18,19)
- Stored Murcko scaffold
- n1cccc2cccc(OCc3cocc3)c12
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.256
- 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 · 877495