Molecule card · MolClass #10109
3235440
3235440: 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
- 3235440HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10109
- InChIKey
- NHGKNFKPVPCJSE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Oc1ccccc1)N4CCC2(CCCN(C2)c3ccccc3)(CC4)
- Standard InChI
- InChI=1S/C22H26N2O2/c25-21(26-20-10-5-2-6-11-20)23-16-13-22(14-17-23)12-7-15-24(18-22)19-8-3-1-4-9-19/h1-6,8-11H,7,12-18H2
- Stored Murcko scaffold
- O([CH]N1CCC2(CN(c3ccccc3)CCC2)CC1)c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.455 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.946
- 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 · 3235440