Molecule card · MolClass #10368
2329112
2329112: 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
- 2329112HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10368
- InChIKey
- QJPBLURWZPWQHT-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccc(cc1)N4CN(C(=O)c2ccco2)c3nc5ccccc5(nc34))N6CCOCC6
- Standard InChI
- InChI=1S/C25H21N5O4/c31-24(28-11-14-33-15-12-28)17-7-9-18(10-8-17)29-16-30(25(32)21-6-3-13-34-21)23-22(29)26-19-4-1-2-5-20(19)27-23/h1-10,13H,11-12,14-16H2
- Stored Murcko scaffold
- n1c2ccccc2nc3c1N([CH]c4occc4)CN3c5ccc(cc5)[CH]N6CCOCC6
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
- 8
- 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
- 92.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 455.466 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.2
- 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 · 2329112