Molecule card · MolClass #10861
664407
664407: 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
- 664407HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10861
- InChIKey
- PNUYOVOKTRHKTH-ZROIWOOFSA-N
- Canonical SMILES
- O=C2N=C4N(N=C2(Cc1ccc(F)cc1))C(=O)C(=Cc3ccco3)S4
- Standard InChI
- InChI=1S/C17H10FN3O3S/c18-11-5-3-10(4-6-11)8-13-15(22)19-17-21(20-13)16(23)14(25-17)9-12-2-1-7-24-12/h1-7,9H,8H2/b14-9-
- Stored Murcko scaffold
- N=1[CH]C(=NN2[CH]C(SC12)=Cc3occc3)Cc4ccccc4
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.
- 7976997#32541
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.573
- 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 · 664407