Molecule card · MolClass #11013
652580
652580: 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
- 652580HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11013
- InChIKey
- QRGXILGBPGTIAD-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc1c(c(C)nn1c(c2(C))N3CCOCC3)c4ccc(F)cc4
- Standard InChI
- InChI=1S/C19H21FN4O/c1-12-13(2)21-18-17(15-4-6-16(20)7-5-15)14(3)22-24(18)19(12)23-8-10-25-11-9-23/h4-7H,8-11H2,1-3H3
- Stored Murcko scaffold
- n1ccc(n2ncc(-c3ccccc3)c12)N4CCOCC4
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.937
- 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 · 652580