Molecule card · MolClass #10014
3241781
3241781: 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
- 3241781HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10014
- InChIKey
- XEFIJHMTCVALFO-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3oc1ccccc1c3(NC(=O)c2cccc(c2)OC)
- Standard InChI
- InChI=1S/C19H17NO5/c1-3-24-19(22)17-16(14-9-4-5-10-15(14)25-17)20-18(21)12-7-6-8-13(11-12)23-2/h4-11H,3H2,1-2H3,(H,20,21)
- Stored Murcko scaffold
- o1cc(N[CH]c2ccccc2)c3ccccc13
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.
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.077
- 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 · 3241781