Molecule card · MolClass #10343
2677992
2677992: 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
- 2677992HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10343
- InChIKey
- PXOBDYINZVHICU-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1ccc(cc1)OC(=O)c2ccccn2
- Standard InChI
- InChI=1S/C14H11NO4/c1-18-13(16)10-5-7-11(8-6-10)19-14(17)12-4-2-3-9-15-12/h2-9H,1H3
- Stored Murcko scaffold
- n1ccccc1[CH]Oc2ccccc2
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
- 65.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.242 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.297
- 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 · 2677992