Molecule card · MolClass #10682
803160
803160: 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
- 803160HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10682
- InChIKey
- NVVOBQKVTQTWKK-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc(OCCN1C(=O)c2ccccc2(C1(=O)))c(C)c3
- Standard InChI
- InChI=1S/C18H17NO3/c1-12-7-8-16(13(2)11-12)22-10-9-19-17(20)14-5-3-4-6-15(14)18(19)21/h3-8,11H,9-10H2,1-2H3
- Stored Murcko scaffold
- O(c1ccccc1)CCn2cc3ccccc3c2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.524
- 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 · 803160