Molecule card · MolClass #10575
1088060
1088060: 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
- 1088060HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10575
- InChIKey
- SRJFIVFRQCZDQM-UHFFFAOYSA-N
- Canonical SMILES
- CCOc3ccccc3(Nc2nc(N)nc(CN(C)C1CCCCC1)n2)
- Standard InChI
- InChI=1S/C19H28N6O/c1-3-26-16-12-8-7-11-15(16)21-19-23-17(22-18(20)24-19)13-25(2)14-9-5-4-6-10-14/h7-8,11-12,14H,3-6,9-10,13H2,1-2H3,(H3,20,21,22,23,24)
- Stored Murcko scaffold
- n1cnc(nc1Nc2ccccc2)CNC3CCCCC3
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.
- 942721#10606
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.466 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.756
- 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 · 1088060