Molecule card · MolClass #10176
3233687
3233687: 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
- 3233687HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10176
- InChIKey
- SXBIVAHGNQZSFF-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)CN3C(=O)C(=Nc2cnc(nc23)N(C)C)c4ccccc4
- Standard InChI
- InChI=1S/C22H21N5O2/c1-26(2)22-23-13-18-20(25-22)27(14-15-8-7-11-17(12-15)29-3)21(28)19(24-18)16-9-5-4-6-10-16/h4-13H,14H2,1-3H3
- Stored Murcko scaffold
- n1cnc2c(N=C([CH]N2Cc3ccccc3)c4ccccc4)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
- 6
- 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
- 70.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.382
- 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 · 3233687