Molecule card · MolClass #10175
3233813
3233813: 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
- 3233813HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10175
- InChIKey
- MSDMFDCUCAYBKZ-UHFFFAOYSA-N
- Canonical SMILES
- CN(Cc1ccco1)c3ncncc3(c2ccccc2Cl)
- Standard InChI
- InChI=1S/C16H14ClN3O/c1-20(10-12-5-4-8-21-12)16-14(9-18-11-19-16)13-6-2-3-7-15(13)17/h2-9,11H,10H2,1H3
- Stored Murcko scaffold
- n1cnc(NCc2occc2)c(c1)-c3ccccc3
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
- 42.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.755 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.635
- 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 · 3233813