Molecule card · MolClass #10671
828341
828341: 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
- 828341HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10671
- InChIKey
- WHPVVFZPXKODBB-LJQANCHMSA-N
- Canonical SMILES
- Oc2c(ccc1cccnc12)C(Nc3ccccn3)c4ccccc4
- Standard InChI
- InChI=1S/C21H17N3O/c25-21-17(12-11-16-9-6-14-23-20(16)21)19(15-7-2-1-3-8-15)24-18-10-4-5-13-22-18/h1-14,19,25H,(H,22,24)/t19-/m1/s1
- Stored Murcko scaffold
- n1ccccc1NC(c2ccccc2)c3ccc4cccnc4c3
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.
- 3236321#10095
- 14737227#43841
- 14739171#43920
- Oc1c(ccc2cccnc12)C(Nc1ccccn1)c1ccc(cc1)C(F)(F)F#151179
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.126
- 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 · 828341