Molecule card · MolClass #10153
3234344
3234344: 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
- 3234344HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10153
- InChIKey
- VFODQWKVBOUUET-UHFFFAOYSA-N
- Canonical SMILES
- c1cncc(c1)CNc2cc(ncn2)c3ccoc3
- Standard InChI
- InChI=1S/C14H12N4O/c1-2-11(7-15-4-1)8-16-14-6-13(17-10-18-14)12-3-5-19-9-12/h1-7,9-10H,8H2,(H,16,17,18)
- Stored Murcko scaffold
- n1cccc(c1)CNc2ncnc(c2)-c3cocc3
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
- 4
- 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
- 63.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.195
- 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 · 3234344