Molecule card · MolClass #11015
652481
652481: 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
- 652481HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11015
- InChIKey
- XUXVUUBDVADVNV-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)(C)n3nnnc3(CN(Cc1ccc(cc1)Cl)Cc2ccco2)
- Standard InChI
- InChI=1S/C19H24ClN5O/c1-4-19(2,3)25-18(21-22-23-25)14-24(13-17-6-5-11-26-17)12-15-7-9-16(20)10-8-15/h5-11H,4,12-14H2,1-3H3
- Stored Murcko scaffold
- n1n[nH]c(n1)CN(Cc2occc2)Cc3ccccc3
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.88 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.368
- 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 · 652481