Molecule card · MolClass #10112
3235363
3235363: 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
- 3235363HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10112
- InChIKey
- QYNCNUPUAVWHPH-UHFFFAOYSA-N
- Canonical SMILES
- CCNc3ncc4N=C(c1ccccc1)C(=O)N(c2ccc(cc2)OC)c4(n3)
- Standard InChI
- InChI=1S/C21H19N5O2/c1-3-22-21-23-13-17-19(25-21)26(15-9-11-16(28-2)12-10-15)20(27)18(24-17)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3,(H,22,23,25)
- Stored Murcko scaffold
- n1cnc2c(N=C([CH]N2c3ccccc3)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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.098
- 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 · 3235363