Molecule card · MolClass #10825
665701
665701: 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
- 665701HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10825
- InChIKey
- YYSMUJVKYPSZNM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc3c(c1)c2ncnc(c2n3(C))N4CCc5ccccc5(C4)
- Standard InChI
- InChI=1S/C21H20N4/c1-14-7-8-18-17(11-14)19-20(24(18)2)21(23-13-22-19)25-10-9-15-5-3-4-6-16(15)12-25/h3-8,11,13H,9-10,12H2,1-2H3
- Stored Murcko scaffold
- n1cnc(c2[nH]c3ccccc3c12)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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.681
- 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 · 665701