Molecule card · MolClass #10144
3234457
3234457: 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
- 3234457HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10144
- InChIKey
- STTKRONORLRJON-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C4=Nc2cnc(nc2N(CCc3ccccc3)C4(=O))N(C)C
- Standard InChI
- InChI=1S/C23H23N5O2/c1-27(2)23-24-15-19-21(26-23)28(14-13-16-7-5-4-6-8-16)22(29)20(25-19)17-9-11-18(30-3)12-10-17/h4-12,15H,13-14H2,1-3H3
- Stored Murcko scaffold
- n1cnc2c(N=C([CH]N2CCc3ccccc3)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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.462 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.54
- 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 · 3234457