Molecule card · MolClass #10699
779841
779841: 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
- 779841HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10699
- InChIKey
- AEKMWRLCDJMDOT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)OCN3C(=O)Sc2ccccc23
- Standard InChI
- InChI=1S/C15H13NO2S/c1-11-6-8-12(9-7-11)18-10-16-13-4-2-3-5-14(13)19-15(16)17/h2-9H,10H2,1H3
- Stored Murcko scaffold
- O(c1ccccc1)CN2[CH]Sc3ccccc32
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.
- 677530#10767
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 54.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.666
- 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 · 779841