Molecule card · MolClass #10907
662400
662400: 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
- 662400HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10907
- InChIKey
- CZPDFOGUMBHOHX-UHFFFAOYSA-N
- Canonical SMILES
- COCCn3c(N)c(C(=O)NCc1cccs1)c2nc4ccccc4(nc23)
- Standard InChI
- InChI=1S/C19H19N5O2S/c1-26-9-8-24-17(20)15(19(25)21-11-12-5-4-10-27-12)16-18(24)23-14-7-3-2-6-13(14)22-16/h2-7,10H,8-9,11,20H2,1H3,(H,21,25)
- Stored Murcko scaffold
- n1c2ccccc2nc3c(c[nH]c13)[CH]NCc4sccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.245
- 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 · 662400