Molecule card · MolClass #10848
664749
664749: 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
- 664749HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10848
- InChIKey
- YHAVEXSDYJFVLJ-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc4nc(COc1ccc(cc1)c2ccccc2)oc4(NCc3cccnc3)
- Standard InChI
- InChI=1S/C23H18N4O2/c24-13-21-23(26-15-17-5-4-12-25-14-17)29-22(27-21)16-28-20-10-8-19(9-11-20)18-6-2-1-3-7-18/h1-12,14,26H,15-16H2
- Stored Murcko scaffold
- n1cccc(c1)CNc2oc(nc2)COc3ccc(cc3)-c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.07
- 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 · 664749