Molecule card · MolClass #10098
3236254
3236254: 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
- 3236254HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10098
- InChIKey
- FEMHTZKSJBXSBZ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)N2CCN(CC2)c4nc3ccccc3n5nnnc45
- Standard InChI
- InChI=1S/C18H17N7/c1-2-6-14(7-3-1)23-10-12-24(13-11-23)17-18-20-21-22-25(18)16-9-5-4-8-15(16)19-17/h1-9H,10-13H2
- Stored Murcko scaffold
- n1nc2c(nc3ccccc3n2n1)N4CCN(c5ccccc5)CC4
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.
- 3239492#10099
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.732
- 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 · 3236254