Molecule card · MolClass #10037
3240373
3240373: 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
- 3240373HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10037
- InChIKey
- JSUVUBSWOGXRIT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(nc1)OC(=O)c2cccc(n2)C(=O)Oc3ccc(C)cn3
- Standard InChI
- InChI=1S/C19H15N3O4/c1-12-6-8-16(20-10-12)25-18(23)14-4-3-5-15(22-14)19(24)26-17-9-7-13(2)11-21-17/h3-11H,1-2H3
- Stored Murcko scaffold
- n1ccccc1O[CH]c2nc([CH]Oc3ncccc3)ccc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.356
- 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 · 3240373