Molecule card · MolClass #10866
664256
664256: 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
- 664256HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10866
- InChIKey
- DCONDLFUVWVUOB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCc2ccc(CCC(=O)c1cccs1)s2)c3cccs3
- Standard InChI
- InChI=1S/C18H16O2S3/c19-15(17-3-1-11-21-17)9-7-13-5-6-14(23-13)8-10-16(20)18-4-2-12-22-18/h1-6,11-12H,7-10H2
- Stored Murcko scaffold
- s1cccc1[CH]CCc2sc(cc2)CC[CH]c3sccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.517 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.983
- 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 · 664256