Molecule card · MolClass #10738
715369
715369: 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
- 715369HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10738
- InChIKey
- DYFLIZDYFKXDTR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(=O)c2cc3OCCOc3(cc2(N))
- Standard InChI
- InChI=1S/C16H15NO3/c1-10-2-4-11(5-3-10)16(18)12-8-14-15(9-13(12)17)20-7-6-19-14/h2-5,8-9H,6-7,17H2,1H3
- Stored Murcko scaffold
- O1c2ccc([CH]c3ccccc3)cc2OCC1
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.
- 24796214#34682
- Brc1cc2OCCOc2cc1C(=O)c1ccccc1#154340
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.977
- 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 · 715369