Molecule card · MolClass #10810
666152
666152: 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
- 666152HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10810
- InChIKey
- MAJUGGFCNAJMPZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nnc2n3(nc(c1ccccn1)s2)
- Standard InChI
- InChI=1S/C9H7N5S/c1-6-11-12-9-14(6)13-8(15-9)7-4-2-3-5-10-7/h2-5H,1H3
- Stored Murcko scaffold
- n1nc2sc(nn2c1)-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.
No other molecules currently have this stored scaffold.
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 217.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.188
- 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 · 666152