Molecule card · MolClass #10350
2568758
2568758: 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
- 2568758HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10350
- InChIKey
- KSINNJSNPXGHAP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)C(=O)Nc3ccccc3(C(=O)OCc2c(C)noc2(C))
- Standard InChI
- InChI=1S/C21H20N2O4/c1-13-7-6-8-16(11-13)20(24)22-19-10-5-4-9-17(19)21(25)26-12-18-14(2)23-27-15(18)3/h4-11H,12H2,1-3H3,(H,22,24)
- Stored Murcko scaffold
- n1occ(c1)CO[CH]c2ccccc2N[CH]c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.599
- 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 · 2568758