Molecule card · MolClass #9888
5351969
5351969: 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
- 5351969HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9888
- InChIKey
- KOHDKXMQYZAGIW-OVVQPSECSA-N
- Canonical SMILES
- Cc1cc(nc(C)n1)Nc2ccc(cc2)NN=C3C=CC(=O)c4ncccc34
- Standard InChI
- InChI=1S/C21H18N6O/c1-13-12-20(24-14(2)23-13)25-15-5-7-16(8-6-15)26-27-18-9-10-19(28)21-17(18)4-3-11-22-21/h3-12,26H,1-2H3,(H,23,24,25)/b27-18+
- Stored Murcko scaffold
- n1cnc(cc1)Nc2ccc(cc2)NN=C3C=C[CH]c4ncccc43
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.177
- 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 · 5351969