Molecule card · MolClass #10165
3234105
3234105: 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
- 3234105HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10165
- InChIKey
- DKQSPIGXWJGMKW-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)c4ncc5N=C(c2ccccc2)C(=O)N(CCc3ccccc3)c5(n4)
- Standard InChI
- InChI=1S/C25H26N6O/c1-29-14-16-30(17-15-29)25-26-18-21-23(28-25)31(13-12-19-8-4-2-5-9-19)24(32)22(27-21)20-10-6-3-7-11-20/h2-11,18H,12-17H2,1H3
- Stored Murcko scaffold
- n1cc2N=C([CH]N(c2nc1N3CCNCC3)CCc4ccccc4)c5ccccc5
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.
- 3234855#10128
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 64.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 426.514 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.388
- 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 · 3234105