Molecule card · MolClass #10009
3242434
3242434: 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
- 3242434HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10009
- InChIKey
- VYDKIYBONPPDRB-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)Cc3cc(COCc2ccccc2)c4cccnc4(c3(O))
- Standard InChI
- InChI=1S/C23H27N3O2/c1-25-10-12-26(13-11-25)15-19-14-20(17-28-16-18-6-3-2-4-7-18)21-8-5-9-24-22(21)23(19)27/h2-9,14,27H,10-13,15-17H2,1H3
- Stored Murcko scaffold
- n1cccc2c1cc(cc2COCc3ccccc3)CN4CCNCC4
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.48 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.531
- 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 · 3242434