Molecule card · MolClass #10287
2958516
2958516: 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
- 2958516HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10287
- InChIKey
- DRISEDISKPZJOH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2c(cnn2(c1ccccc1Cl))C(=O)N3CCOCC3)c4ccco4
- Standard InChI
- InChI=1S/C19H17ClN4O4/c20-14-4-1-2-5-15(14)24-17(22-18(25)16-6-3-9-28-16)13(12-21-24)19(26)23-7-10-27-11-8-23/h1-6,9,12H,7-8,10-11H2,(H,22,25)
- Stored Murcko scaffold
- n1cc([CH]N2CCOCC2)c(N[CH]c3occc3)n1-c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.816 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.442
- 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 · 2958516