Molecule card · MolClass #10258
2997882
2997882: 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
- 2997882HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10258
- InChIKey
- VZELEVCSLRBHEE-UHFFFAOYSA-N
- Canonical SMILES
- CCOc3cc(c(cc3(NC(=O)COc2cccc1cccnc12))OCC)N4CCOCC4
- Standard InChI
- InChI=1S/C25H29N3O5/c1-3-31-22-16-20(28-11-13-30-14-12-28)23(32-4-2)15-19(22)27-24(29)17-33-21-9-5-7-18-8-6-10-26-25(18)21/h5-10,15-16H,3-4,11-14,17H2,1-2H3,(H,27,29)
- Stored Murcko scaffold
- n1cccc2cccc(OC[CH]Nc3ccc(cc3)N4CCOCC4)c12
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 451.516 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.383
- 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 · 2997882