Molecule card · MolClass #9544
6603977
6603977: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 6603977P.falciparum Sensitivity · compound_name6603977HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9544
- InChIKey
- JJAWGNIQEOFURP-UHFFFAOYSA-N
- Canonical SMILES
- O=C4C=Cc3c(cc1occc1c3(OCCCCc2ccccc2))O4
- Standard InChI
- InChI=1S/C21H18O4/c22-20-10-9-16-19(25-20)14-18-17(11-13-23-18)21(16)24-12-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-11,13-14H,4-5,8,12H2
- Stored Murcko scaffold
- O1[CH]C=Cc2c1cc3occc3c2OCCCCc4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.527
- 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.
P.falciparum Sensitivity
Dataset #8 · 6603977
HSP90 PPI Inhibition
Dataset #9 · 6603977