Molecule card · MolClass #11114
646013
646013: 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
- 646013HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11114
- InChIKey
- YUEJXNGYCSYOST-UHFFFAOYSA-N
- Canonical SMILES
- N#CC4=C(N)Oc2c(ccc1cccnc12)C4(c3cccnc3)
- Standard InChI
- InChI=1S/C18H12N4O/c19-9-14-15(12-4-1-7-21-10-12)13-6-5-11-3-2-8-22-16(11)17(13)23-18(14)20/h1-8,10,15H,20H2
- Stored Murcko scaffold
- n1cccc(c1)C2C=COc3c4ncccc4ccc32
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.751
- 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 · 646013