Molecule card · MolClass #10484
1878948
1878948: 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
- 1878948HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10484
- InChIKey
- HGXFWEDKVQZVTA-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCN3C(O)=C(C(=O)NCc1ccccn1)C(=O)c2ccccc23
- Standard InChI
- InChI=1S/C21H23N3O3/c1-2-3-8-13-24-17-11-5-4-10-16(17)19(25)18(21(24)27)20(26)23-14-15-9-6-7-12-22-15/h4-7,9-12,27H,2-3,8,13-14H2,1H3,(H,23,26)
- Stored Murcko scaffold
- n1ccccc1CN[CH]C2=CNc3ccccc3[CH]2
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
- 82.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.255
- 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 · 1878948