Molecule card · MolClass #10569
1102643
1102643: 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
- 1102643HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10569
- InChIKey
- CPDVSDFBVHELLH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCN1C(=O)c2ccccc2(C1(=O)))N3CCN(CC3)C(=O)c4ccccc4
- Standard InChI
- InChI=1S/C22H21N3O4/c26-19(10-11-25-21(28)17-8-4-5-9-18(17)22(25)29)23-12-14-24(15-13-23)20(27)16-6-2-1-3-7-16/h1-9H,10-15H2
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N2CCN([CH]CCn3cc4ccccc4c3)CC2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.755
- 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 · 1102643