Molecule card · MolClass #10478
1962637
1962637: 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
- 1962637HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10478
- InChIKey
- IRGFWIKXPSFKJO-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c4ccccc4(C(=O)N3(CCCSc1nc2ccccc2(o1)))
- Standard InChI
- InChI=1S/C18H14N2O3S/c21-16-12-6-1-2-7-13(12)17(22)20(16)10-5-11-24-18-19-14-8-3-4-9-15(14)23-18/h1-4,6-9H,5,10-11H2
- Stored Murcko scaffold
- n1c(oc2ccccc12)SCCCn3cc4ccccc4c3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.176
- 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 · 1962637