Molecule card · MolClass #10957
658573
658573: 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
- 658573HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10957
- InChIKey
- ACIZZXXGRGTORB-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CSc2nc(cc(c1ccco1)c2(C#N))c3ccccc3
- Standard InChI
- InChI=1S/C19H14N2O3S/c1-23-18(22)12-25-19-15(11-20)14(17-8-5-9-24-17)10-16(21-19)13-6-3-2-4-7-13/h2-10H,12H2,1H3
- Stored Murcko scaffold
- n1ccc(cc1-c2ccccc2)-c3occc3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.431
- 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 · 658573