Molecule card · MolClass #10800
666445
666445: 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
- 666445HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10800
- InChIKey
- ZJAXYSCWQIKCKG-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(nc1)c3nn2c(nnc2s3)c4ccncc4
- Standard InChI
- InChI=1S/C13H8N6S/c1-2-6-15-10(3-1)12-18-19-11(16-17-13(19)20-12)9-4-7-14-8-5-9/h1-8H
- Stored Murcko scaffold
- n1nc(-c2ccncc2)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.653
- 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 · 666445