Molecule card · MolClass #11105
646825
646825: 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
- 646825HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11105
- InChIKey
- IIAFMFDMAAOKNG-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c4cc1c(ccs1)n4(CCCN2C(=O)c3ccccc3(C2(=O)))
- Standard InChI
- InChI=1S/C20H18N2O4S/c1-2-26-20(25)16-12-17-15(8-11-27-17)21(16)9-5-10-22-18(23)13-6-3-4-7-14(13)19(22)24/h3-4,6-8,11-12H,2,5,9-10H2,1H3
- Stored Murcko scaffold
- s1ccc2c1ccn2CCCn3cc4ccccc4c3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.52
- 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 · 646825