Molecule card · MolClass #10890
663183
663183: 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
- 663183HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10890
- InChIKey
- IGKRFCFNSXWYKI-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccccc3(CSc2nnc(c1ccccn1)n2(N))
- Standard InChI
- InChI=1S/C15H15N5S/c1-11-6-2-3-7-12(11)10-21-15-19-18-14(20(15)16)13-8-4-5-9-17-13/h2-9H,10,16H2,1H3
- Stored Murcko scaffold
- n1nc([nH]c1SCc2ccccc2)-c3ncccc3
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.
- 663240#10888
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 94.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.836
- 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 · 663183