Molecule card · MolClass #10016
3241660
3241660: 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
- 3241660HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10016
- InChIKey
- DQTBFKPBQOQSPF-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C=3C=CC(=O)N(CCC(=O)NCc2ccccn2)N=3
- Standard InChI
- InChI=1S/C20H20N4O2/c1-15-5-7-16(8-6-15)18-9-10-20(26)24(23-18)13-11-19(25)22-14-17-4-2-3-12-21-17/h2-10,12H,11,13-14H2,1H3,(H,22,25)
- Stored Murcko scaffold
- n1ccccc1CN[CH]CCN2N=C(C=C[CH]2)c3ccccc3
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.
- 3238049#10071
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.37
- 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 · 3241660