Molecule card · MolClass #10229
2999855
2999855: 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
- 2999855HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10229
- InChIKey
- UGNOLUWFVBYSOO-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)n5c(Cc2cn3ccsc3(n2))nnc5(N4CCOCC4)
- Standard InChI
- InChI=1S/C18H18N6OS/c1-2-4-15(5-3-1)24-16(12-14-13-23-8-11-26-18(23)19-14)20-21-17(24)22-6-9-25-10-7-22/h1-5,8,11,13H,6-7,9-10,12H2
- Stored Murcko scaffold
- n1nc(n(c1N2CCOCC2)-c3ccccc3)Cc4nc5sccn5c4
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
- 88.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.396
- 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 · 2999855