Molecule card · MolClass #10971
655857
655857: 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
- 655857HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10971
- InChIKey
- PVNRGJFVXNPSCS-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)Cn3nnc2c(ncnc23)N4CCc5ccccc5(C4)
- Standard InChI
- InChI=1S/C20H18N6/c1-2-6-15(7-3-1)12-26-20-18(23-24-26)19(21-14-22-20)25-11-10-16-8-4-5-9-17(16)13-25/h1-9,14H,10-13H2
- Stored Murcko scaffold
- n1nn(c2ncnc(c12)N3Cc4ccccc4CC3)Cc5ccccc5
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.762
- 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 · 655857