Molecule card · MolClass #10779
667157
667157: 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
- 667157HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10779
- InChIKey
- BDFMPKGLYUPDJC-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(nc1)c5nn4c(Cn3nnc2ccccc23)nnc4s5
- Standard InChI
- InChI=1S/C15H10N8S/c1-2-7-12-10(5-1)17-21-22(12)9-13-18-19-15-23(13)20-14(24-15)11-6-3-4-8-16-11/h1-8H,9H2
- Stored Murcko scaffold
- n1nc(n2nc(sc12)-c3ncccc3)Cn4nnc5ccccc54
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.
No other molecules currently have this stored scaffold.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.654
- 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 · 667157