Molecule card · MolClass #10625
892736
892736: 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
- 892736HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10625
- InChIKey
- RHMWRKDLECIFJJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)Cn2nnc(n2)c3ccc(cc3)SC
- Standard InChI
- InChI=1S/C16H16N4S/c1-12-3-5-13(6-4-12)11-20-18-16(17-19-20)14-7-9-15(21-2)10-8-14/h3-10H,11H2,1-2H3
- Stored Murcko scaffold
- n1nn(nc1-c2ccccc2)Cc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.167
- 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 · 892736