Molecule card · MolClass #10530
1267511
1267511: 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
- 1267511HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10530
- InChIKey
- DDUKPCDXWZKXIU-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CN2CCN(CC2)c3nc(nc(n3)n4ccnc4)c5ccccc5
- Standard InChI
- InChI=1S/C23H23N7/c1-3-7-19(8-4-1)17-28-13-15-29(16-14-28)22-25-21(20-9-5-2-6-10-20)26-23(27-22)30-12-11-24-18-30/h1-12,18H,13-17H2
- Stored Murcko scaffold
- n1ccn(c1)-c2nc(nc(n2)N3CCN(Cc4ccccc4)CC3)-c5ccccc5
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.476 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.876
- 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 · 1267511