Molecule card · MolClass #10700
779311
779311: 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
- 779311HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10700
- InChIKey
- GXAAKFNVNNIXNC-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C(=C(C(=O)N1c2ccccc2Cl)Cl)N3CCCCC3
- Standard InChI
- InChI=1S/C15H14Cl2N2O2/c16-10-6-2-3-7-11(10)19-14(20)12(17)13(15(19)21)18-8-4-1-5-9-18/h2-3,6-7H,1,4-5,8-9H2
- Stored Murcko scaffold
- c1ccc(cc1)-n2ccc(c2)N3CCCCC3
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.
- 779239#10701
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
- 40.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.19 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.749
- 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 · 779311