Molecule card · MolClass #10850
664687
664687: 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
- 664687HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10850
- InChIKey
- GJKULARCJCZGPA-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)OCCCNC(=O)c3c(N)n(Cc1cccs1)c2nc4ccccc4(nc23)
- Standard InChI
- InChI=1S/C22H25N5O2S/c1-14(2)29-11-6-10-24-22(28)18-19-21(26-17-9-4-3-8-16(17)25-19)27(20(18)23)13-15-7-5-12-30-15/h3-5,7-9,12,14H,6,10-11,13,23H2,1-2H3,(H,24,28)
- Stored Murcko scaffold
- n1c2ccccc2nc3c1ccn3Cc4sccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.533 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.486
- 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 · 664687