Molecule card · MolClass #11059
649949
649949: 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
- 649949HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11059
- InChIKey
- YZVPKTNHPGPCIU-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc1nc2ccccc2(o1))Nc3ccccc3N4CCCCCC4
- Standard InChI
- InChI=1S/C21H23N3O2S/c25-20(15-27-21-23-17-10-4-6-12-19(17)26-21)22-16-9-3-5-11-18(16)24-13-7-1-2-8-14-24/h3-6,9-12H,1-2,7-8,13-15H2,(H,22,25)
- Stored Murcko scaffold
- n1c(oc2ccccc12)SC[CH]Nc3ccccc3N4CCCCCC4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.493 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.983
- 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 · 649949