Molecule card · MolClass #10130
3234832
3234832: 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
- 3234832HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10130
- InChIKey
- PLHBQFNQKOFFFI-UHFFFAOYSA-N
- Canonical SMILES
- COc5ccccc5(CCN2C(=O)C(=Nc1cncnc12)c3cn(C)c4ccccc34)
- Standard InChI
- InChI=1S/C24H21N5O2/c1-28-14-18(17-8-4-5-9-20(17)28)22-24(30)29(23-19(27-22)13-25-15-26-23)12-11-16-7-3-6-10-21(16)31-2/h3-10,13-15H,11-12H2,1-2H3
- Stored Murcko scaffold
- n1cnc2c(N=C([CH]N2CCc3ccccc3)c4c[nH]c5ccccc54)c1
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.457 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.978
- 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 · 3234832