Molecule card · MolClass #10230
2999765
2999765: 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
- 2999765HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10230
- InChIKey
- OKPMCWIIYRPBPE-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))c3cc(C(=O)OC2CCOC2(=O))c4ccccc4(n3)
- Standard InChI
- InChI=1S/C22H19NO6/c1-26-18-8-7-13(11-20(18)27-2)17-12-15(14-5-3-4-6-16(14)23-17)21(24)29-19-9-10-28-22(19)25/h3-8,11-12,19H,9-10H2,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2c([CH]OC3[CH]OCC3)cc1-c4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.606
- 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 · 2999765