Molecule card · MolClass #10524
1289158
1289158: 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
- 1289158HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10524
- InChIKey
- AWZOFKGUIRYYRP-UHFFFAOYSA-N
- Canonical SMILES
- Fc1ccccc1N2CCN(CC2)Cc3nc(no3)c4ccc(cc4Cl)Cl
- Standard InChI
- InChI=1S/C19H17Cl2FN4O/c20-13-5-6-14(15(21)11-13)19-23-18(27-24-19)12-25-7-9-26(10-8-25)17-4-2-1-3-16(17)22/h1-6,11H,7-10,12H2
- Stored Murcko scaffold
- n1oc(nc1-c2ccccc2)CN3CCN(c4ccccc4)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.
- 3118243#18280
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.248
- 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 · 1289158