Molecule card · MolClass #10449
2095542
2095542: 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
- 2095542HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10449
- InChIKey
- YCGGNMSHHPSMQZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccccc1n2nnnc2SCc3csc(n3)c4ccccc4
- Standard InChI
- InChI=1S/C18H15N5S2/c1-13-7-5-6-10-16(13)23-18(20-21-22-23)25-12-15-11-24-17(19-15)14-8-3-2-4-9-14/h2-11H,12H2,1H3
- Stored Murcko scaffold
- n1nc(SCc2nc(sc2)-c3ccccc3)n(n1)-c4ccccc4
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.
- 2088982#10450
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.478 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.668
- 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 · 2095542