Molecule card · MolClass #10297
2950422
2950422: 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
- 2950422HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10297
- InChIKey
- MBYJFTPFDQFWPW-UHFFFAOYSA-N
- Canonical SMILES
- OC=3C(=O)N(CCN1CCOCC1)C(c2ccccn2)C=3C(=O)c4cccs4
- Standard InChI
- InChI=1S/C20H21N3O4S/c24-18(15-5-3-13-28-15)16-17(14-4-1-2-6-21-14)23(20(26)19(16)25)8-7-22-9-11-27-12-10-22/h1-6,13,17,25H,7-12H2
- Stored Murcko scaffold
- n1ccccc1C2C(=C[CH]N2CCN3CCOCC3)[CH]c4sccc4
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
- 7
- 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
- 111.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.802
- 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 · 2950422