Molecule card · MolClass #10259
2997868
2997868: 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
- 2997868HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10259
- InChIKey
- JDIMXSHKKMKXJN-UHFFFAOYSA-N
- Canonical SMILES
- COCCn1c4ccccc4(nc1SCc2csc(n2)c3ccccc3)
- Standard InChI
- InChI=1S/C20H19N3OS2/c1-24-12-11-23-18-10-6-5-9-17(18)22-20(23)26-14-16-13-25-19(21-16)15-7-3-2-4-8-15/h2-10,13H,11-12,14H2,1H3
- Stored Murcko scaffold
- n1c(SCc2nc(sc2)-c3ccccc3)[nH]c4ccccc14
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.517 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.097
- 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 · 2997868