Molecule card · MolClass #9830
6603217
6603217: 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
- 6603217HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9830
- InChIKey
- CRCAGJFOXKTLGA-UHFFFAOYSA-N
- Canonical SMILES
- C1CCC(CC1)n3cnc2cc(ccc23)NCc4ccccn4
- Standard InChI
- InChI=1S/C19H22N4/c1-2-7-17(8-3-1)23-14-22-18-12-15(9-10-19(18)23)21-13-16-6-4-5-11-20-16/h4-6,9-12,14,17,21H,1-3,7-8,13H2
- Stored Murcko scaffold
- n1ccccc1CNc2ccc3c(ncn3C4CCCCC4)c2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.642
- 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 · 6603217