Molecule card · MolClass #10959
658370
658370: 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
- 658370HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10959
- InChIKey
- RBZHQYGAGSUUKZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n(n1)c2nc4ccccc4(nc2N3CCCCCC3)
- Standard InChI
- InChI=1S/C19H23N5/c1-14-13-15(2)24(22-14)19-18(23-11-7-3-4-8-12-23)20-16-9-5-6-10-17(16)21-19/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3
- Stored Murcko scaffold
- n1cccn1-c2nc3ccccc3nc2N4CCCCCC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.42 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.527
- 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 · 658370