Molecule card · MolClass #10405
2214825
2214825: 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
- 2214825HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10405
- InChIKey
- QYDVNKQTSPHMHK-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC(=O)Nc1ccc(cc1)N2CCN(CC2)C(=O)CC
- Standard InChI
- InChI=1S/C18H27N3O2/c1-3-5-6-17(22)19-15-7-9-16(10-8-15)20-11-13-21(14-12-20)18(23)4-2/h7-10H,3-6,11-14H2,1-2H3,(H,19,22)
- Stored Murcko scaffold
- [N]1CCN(c2ccccc2)CC1
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.
- 129401-88-3#3785
- 24825634#49265
- 17414593#50930
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.427 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.681
- 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 · 2214825