Molecule card · MolClass #10111
3235388
3235388: 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
- 3235388HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10111
- InChIKey
- ZVPVWAOUIKGYGA-UHFFFAOYSA-N
- Canonical SMILES
- O=C3C(=Nc1cnc(nc1N3(c2ccccc2))N4CCOCC4)c5ccccc5
- Standard InChI
- InChI=1S/C22H19N5O2/c28-21-19(16-7-3-1-4-8-16)24-18-15-23-22(26-11-13-29-14-12-26)25-20(18)27(21)17-9-5-2-6-10-17/h1-10,15H,11-14H2
- Stored Murcko scaffold
- n1cc2N=C([CH]N(c3ccccc3)c2nc1N4CCOCC4)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.
No other molecules currently have this stored scaffold.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.043
- 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 · 3235388