Molecule card · MolClass #9889
5351878
5351878: 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
- 5351878HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9889
- InChIKey
- SJXWLTLBIFRQQM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc4ccc(Nc1ccc2C(=O)c3ccccc3(C(=O)c2(c1)))c5C(=O)c6ccccc6(C(=O)c45))c7ccccc7
- Standard InChI
- InChI=1S/C35H20N2O5/c38-31-21-10-4-5-11-22(21)32(39)26-18-20(14-15-25(26)31)36-27-16-17-28(37-35(42)19-8-2-1-3-9-19)30-29(27)33(40)23-12-6-7-13-24(23)34(30)41/h1-18,36H,(H,37,42)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Nc2ccc(Nc3ccc4cc5ccccc5cc4c3)c6cc7ccccc7cc26
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 548.545 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.377
- 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 · 5351878