Molecule card · MolClass #9844
5769617
5769617: 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
- 5769617HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9844
- InChIKey
- CDEAVUREWFWXIA-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc4=NC(c1ccc2OCOc2(c1))N5NC(C)=CC5(=c4(c3))
- Standard InChI
- InChI=1S/C19H17N3O2/c1-11-3-5-15-14(7-11)16-8-12(2)21-22(16)19(20-15)13-4-6-17-18(9-13)24-10-23-17/h3-9,19,21H,10H2,1-2H3
- Stored Murcko scaffold
- N1=c2ccccc2=C3C=CNN3C1c4ccc5OCOc5c4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.634
- 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 · 5769617