Molecule card · MolClass #10761
700597
700597: 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
- 700597HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10761
- InChIKey
- YMFULVYIDPAIIM-UHFFFAOYSA-N
- Canonical SMILES
- c1cc(ccn1)c3noc(COc2ccc(cc2Cl)Cl)n3
- Standard InChI
- InChI=1S/C14H9Cl2N3O2/c15-10-1-2-12(11(16)7-10)20-8-13-18-14(19-21-13)9-3-5-17-6-4-9/h1-7H,8H2
- Stored Murcko scaffold
- n1ccc(cc1)-c2noc(n2)COc3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.147 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.778
- 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 · 700597