Molecule card · MolClass #10022
3241402
3241402: 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
- 3241402HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10022
- InChIKey
- KHSKNUHXDDCAFX-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(cc1)c5nc2ncccn2c5(Nc3ccc4OCCOc4(c3))
- Standard InChI
- InChI=1S/C20H16N4O3/c25-15-5-2-13(3-6-15)18-19(24-9-1-8-21-20(24)23-18)22-14-4-7-16-17(12-14)27-11-10-26-16/h1-9,12,22,25H,10-11H2
- Stored Murcko scaffold
- n1cccn2c1nc(-c3ccccc3)c2Nc4ccc5OCCOc5c4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.367 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.446
- 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 · 3241402