Molecule card · MolClass #10101
3235971
3235971: 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
- 3235971HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10101
- InChIKey
- FNMILWYLJJDMRU-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccccc3(CS(=O)(=O)Cc1ccc(o1)C(=O)NCc2ccccn2)
- Standard InChI
- InChI=1S/C20H20N2O4S/c1-15-6-2-3-7-16(15)13-27(24,25)14-18-9-10-19(26-18)20(23)22-12-17-8-4-5-11-21-17/h2-11H,12-14H2,1H3,(H,22,23)
- Stored Murcko scaffold
- n1ccccc1CN[CH]c2oc(cc2)CSCc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.451 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.079
- 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 · 3235971