Molecule card · MolClass #10978
655040
655040: 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
- 655040HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10978
- InChIKey
- QRERJGJAISYEIG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN3C(=O)c2cccc1cccc3(c12))Nc5ccccc5(C(=O)NCc4ccco4)
- Standard InChI
- InChI=1S/C25H19N3O4/c29-22(15-28-21-12-4-7-16-6-3-10-19(23(16)21)25(28)31)27-20-11-2-1-9-18(20)24(30)26-14-17-8-5-13-32-17/h1-13H,14-15H2,(H,26,30)(H,27,29)
- Stored Murcko scaffold
- o1cccc1CN[CH]c2ccccc2N[CH]Cn3cc4cccc5cccc3c54
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.358
- 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 · 655040