Molecule card · MolClass #10643
879280
879280: 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
- 879280HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10643
- InChIKey
- CHLOJBCIKVXXHH-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(NC(=O)c1oc2ccc(C)cc2(c1(C)))
- Standard InChI
- InChI=1S/C18H17NO3/c1-11-8-9-15-13(10-11)12(2)17(22-15)18(20)19-14-6-4-5-7-16(14)21-3/h4-10H,1-3H3,(H,19,20)
- Stored Murcko scaffold
- o1c([CH]Nc2ccccc2)cc3ccccc13
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.
No other molecules currently have this stored scaffold.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.582
- 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 · 879280