Molecule card · MolClass #10096
3236301
3236301: 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
- 3236301HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10096
- InChIKey
- DCQSADDNJAFBHP-UHFFFAOYSA-N
- Canonical SMILES
- CCC=1N=c4c(N=1)c2c(=NON2(O))c3c4(no[n+]3([O-]))
- Standard InChI
- InChI=1S/C9H6N6O4/c1-2-3-10-4-5(11-3)8-7(13-19-14(8)16)9-6(4)12-18-15(9)17/h16H,2H2,1H3
- Stored Murcko scaffold
- N=1ONc2c1c3[nH+]onc3c4=NC=Nc42
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.182 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.493
- 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 · 3236301