Molecule card · MolClass #10839
665090
665090: 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
- 665090HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10839
- InChIKey
- PDYNCVZDGNMFPF-UHFFFAOYSA-N
- Canonical SMILES
- CCn3nc(NC(=O)c1ccccn1)c2cc4cc(C)ccc4(nc23)
- Standard InChI
- InChI=1S/C19H17N5O/c1-3-24-18-14(11-13-10-12(2)7-8-15(13)21-18)17(23-24)22-19(25)16-6-4-5-9-20-16/h4-11H,3H2,1-2H3,(H,22,23,25)
- Stored Murcko scaffold
- n1ccccc1[CH]Nc2n[nH]c3nc4ccccc4cc23
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.
- 665268#10835
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.777
- 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 · 665090