Molecule card · MolClass #10615
900596
900596: 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
- 900596HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10615
- InChIKey
- IASQNKIHLMNYGN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)Nc3nc(N)nc(CN2CCCCCC2)n3
- Standard InChI
- InChI=1S/C17H24N6/c1-13-6-8-14(9-7-13)19-17-21-15(20-16(18)22-17)12-23-10-4-2-3-5-11-23/h6-9H,2-5,10-12H2,1H3,(H3,18,19,20,21,22)
- Stored Murcko scaffold
- n1cnc(nc1Nc2ccccc2)CN3CCCCCC3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 79.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.249
- 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 · 900596