Molecule card · MolClass #11115
645898
645898: 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
- 645898HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11115
- InChIKey
- QYZONTUHXKCMNB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN2C(=O)ON=C2(c1ccccc1))Nc3ccc(cc3)N4CCCCCC4
- Standard InChI
- InChI=1S/C22H24N4O3/c27-20(16-26-21(24-29-22(26)28)17-8-4-3-5-9-17)23-18-10-12-19(13-11-18)25-14-6-1-2-7-15-25/h3-5,8-13H,1-2,6-7,14-16H2,(H,23,27)
- Stored Murcko scaffold
- N=1O[CH]N(C1c2ccccc2)C[CH]Nc3ccc(cc3)N4CCCCCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.366
- 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 · 645898