Molecule card · MolClass #9905
5310564
5310564: 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
- 5310564HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9905
- InChIKey
- MKKNPQXMDSJVJN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc2ccc3nnc(c1ccccn1)n3(n2))NCC4CCCO4
- Standard InChI
- InChI=1S/C17H18N6O2S/c24-15(19-10-12-4-3-9-25-12)11-26-16-7-6-14-20-21-17(23(14)22-16)13-5-1-2-8-18-13/h1-2,5-8,12H,3-4,9-11H2,(H,19,24)
- Stored Murcko scaffold
- n1nc(-c2ncccc2)n3nc(SC[CH]NCC4OCCC4)ccc13
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.431 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.823
- 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 · 5310564