Molecule card · MolClass #9822
6324592
6324592: 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
- 6324592HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9822
- InChIKey
- SBAREGMUAOOQGY-SSZFMOIBSA-N
- Canonical SMILES
- O=NC=C1C=CC(=CN1)C(=O)NCCCNCc2ccccc2
- Standard InChI
- InChI=1S/C17H20N4O2/c22-17(15-7-8-16(13-21-23)20-12-15)19-10-4-9-18-11-14-5-2-1-3-6-14/h1-3,5-8,12-13,18,20H,4,9-11H2,(H,19,22)/b16-13-
- Stored Murcko scaffold
- c1ccc(cc1)CNCCCN[CH]C=2C=C[CH]NC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.367 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.508
- 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 · 6324592