Molecule card · MolClass #9959
5459415
5459415: 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
- 5459415HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9959
- InChIKey
- GEQSMEUEHLESOW-UHFFFAOYSA-N
- Canonical SMILES
- CCc3c4cccc(C(C)C)c4(nc1c3(CN2C(=O)C=CC=C12))
- Standard InChI
- InChI=1S/C20H20N2O/c1-4-13-15-8-5-7-14(12(2)3)19(15)21-20-16(13)11-22-17(20)9-6-10-18(22)23/h5-10,12H,4,11H2,1-3H3
- Stored Murcko scaffold
- n1c2ccccc2cc3c1C4=CC=C[CH]N4C3
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.
- 24708165#26959
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.957
- 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 · 5459415