Molecule card · MolClass #10589
975656
975656: 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
- 975656HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10589
- InChIKey
- RQGNWRSISVFFMW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc2cccc1cccnc12)N3CCCC3
- Standard InChI
- InChI=1S/C15H16N2OS/c18-14(17-9-1-2-10-17)11-19-13-7-3-5-12-6-4-8-16-15(12)13/h3-8H,1-2,9-11H2
- Stored Murcko scaffold
- n1cccc2cccc(SC[CH]N3CCCC3)c12
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
- 58.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.367 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.422
- 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 · 975656