Molecule card · MolClass #10552
1244790
1244790: 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
- 1244790HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10552
- InChIKey
- CFLAIXWXKXQQEB-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c2cc(n3nc(cc3(n2))C(=O)N4CCCCC4)C(F)(F)F
- Standard InChI
- InChI=1S/C20H19F3N4O2/c1-29-14-7-5-13(6-8-14)15-11-17(20(21,22)23)27-18(24-15)12-16(25-27)19(28)26-9-3-2-4-10-26/h5-8,11-12H,2-4,9-10H2,1H3
- Stored Murcko scaffold
- n1c(ccn2nc(cc12)[CH]N3CCCCC3)-c4ccccc4
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.
- 2976031#10273
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.826
- 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 · 1244790