Molecule card · MolClass #9964
6602562
6602562: 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
- 6602562HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9964
- InChIKey
- HTRNONFEQGZFHW-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)Cn5nnnc5(C(c2cccs2)N3CCc4ccccc4(C3))
- Standard InChI
- InChI=1S/C22H21N5S/c1-2-7-17(8-3-1)15-27-22(23-24-25-27)21(20-11-6-14-28-20)26-13-12-18-9-4-5-10-19(18)16-26/h1-11,14,21H,12-13,15-16H2
- Stored Murcko scaffold
- n1nc(n(n1)Cc2ccccc2)C(c3sccc3)N4Cc5ccccc5CC4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.503 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.874
- 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 · 6602562