Molecule card · MolClass #10184
3233463
3233463: 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
- 3233463HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10184
- InChIKey
- QVBIBGCQGHDTOQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)c4nc2ccccc2c(NC3CC3)n4
- Standard InChI
- InChI=1S/C18H17N3O/c1-22-14-6-4-5-12(11-14)17-20-16-8-3-2-7-15(16)18(21-17)19-13-9-10-13/h2-8,11,13H,9-10H2,1H3,(H,19,20,21)
- Stored Murcko scaffold
- n1c(nc(NC2CC2)c3ccccc13)-c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.945
- 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 · 3233463