Molecule card · MolClass #10821
665883
665883: 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
- 665883HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10821
- InChIKey
- GLVBJAAGGLHYPW-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(cc(OC)c1(OC))c4nnc3n4(nc(c2ccccn2)s3)
- Standard InChI
- InChI=1S/C17H15N5O3S/c1-23-12-8-10(9-13(24-2)14(12)25-3)15-19-20-17-22(15)21-16(26-17)11-6-4-5-7-18-11/h4-9H,1-3H3
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n3nc(sc13)-c4ncccc4
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.
- 848736#10659
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.382
- 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 · 665883