Molecule card · MolClass #10650
872386
872386: 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
- 872386HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10650
- InChIKey
- LXZMCZFFMPKYOZ-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c3nc(c1ccccc1)c4cnn(Cc2ccccc2)c4(n3)
- Standard InChI
- InChI=1S/C20H19N5/c1-24(2)20-22-18(16-11-7-4-8-12-16)17-13-21-25(19(17)23-20)14-15-9-5-3-6-10-15/h3-13H,14H2,1-2H3
- Stored Murcko scaffold
- n1cnc2c(cnn2Cc3ccccc3)c1-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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.064
- 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 · 872386