Molecule card · MolClass #10973
655687
655687: 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
- 655687HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10973
- InChIKey
- WBNIMJAGOGHDEB-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c2nnc(NC(=O)c1cnccn1)s2
- Standard InChI
- InChI=1S/C10H11N5OS/c1-6(2)9-14-15-10(17-9)13-8(16)7-5-11-3-4-12-7/h3-6H,1-2H3,(H,13,15,16)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]c2nccnc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 108.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.634
- 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 · 655687