Molecule card · MolClass #10927
661297
661297: 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
- 661297HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10927
- InChIKey
- ZRBLLKXCOVYKOV-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2nc(COc1ccc(F)cc1)oc2N3CCC(CC3)Cc4ccccc4
- Standard InChI
- InChI=1S/C23H22FN3O2/c24-19-6-8-20(9-7-19)28-16-22-26-21(15-25)23(29-22)27-12-10-18(11-13-27)14-17-4-2-1-3-5-17/h1-9,18H,10-14,16H2
- Stored Murcko scaffold
- n1cc(oc1COc2ccccc2)N3CCC(Cc4ccccc4)CC3
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.
- 661325#10925
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.333
- 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 · 661297