Molecule card · MolClass #10560
1204171
1204171: 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
- 1204171HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10560
- InChIKey
- LJQZPEGKKBNBEZ-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc4c(c1)ncn4(CCCn3cnc2cc(N)ccc23)
- Standard InChI
- InChI=1S/C17H18N6/c18-12-2-4-16-14(8-12)20-10-22(16)6-1-7-23-11-21-15-9-13(19)3-5-17(15)23/h2-5,8-11H,1,6-7,18-19H2
- Stored Murcko scaffold
- n1cn(c2ccccc12)CCCn3cnc4ccccc43
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.756
- 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 · 1204171