Molecule card · MolClass #10206
3232820
3232820: 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
- 3232820HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10206
- InChIKey
- WHKUIXXXHLWMPL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1noc(C)c1c3nc2ccccc2c(n3)N(C)Cc4ccco4
- Standard InChI
- InChI=1S/C19H18N4O2/c1-12-17(13(2)25-22-12)18-20-16-9-5-4-8-15(16)19(21-18)23(3)11-14-7-6-10-24-14/h4-10H,11H2,1-3H3
- Stored Murcko scaffold
- n1occ(c1)-c2nc3ccccc3c(n2)NCc4occc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.514
- 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 · 3232820