Molecule card · MolClass #10688
797565
797565: 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
- 797565HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10688
- InChIKey
- UIXFSWCDVDXQSI-UHFFFAOYSA-N
- Canonical SMILES
- c1cc(ccn1)CCN2N=C(OC2=S)c3ccncc3
- Standard InChI
- InChI=1S/C14H12N4OS/c20-14-18(10-5-11-1-6-15-7-2-11)17-13(19-14)12-3-8-16-9-4-12/h1-4,6-9H,5,10H2
- Stored Murcko scaffold
- n1ccc(cc1)C2=NN([CH]O2)CCc3ccncc3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.934
- 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 · 797565