Molecule card · MolClass #10010
3242388
3242388: 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
- 3242388HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10010
- InChIKey
- UHVNLURISRUHKA-UHFFFAOYSA-N
- Canonical SMILES
- COc3cc4C(=O)N(C)C(c1cccnc1)C(C(=O)Nc2ccccn2)c4(cc3(OC))
- Standard InChI
- InChI=1S/C23H22N4O4/c1-27-21(14-7-6-9-24-13-14)20(22(28)26-19-8-4-5-10-25-19)15-11-17(30-2)18(31-3)12-16(15)23(27)29/h4-13,20-21H,1-3H3,(H,25,26,28)
- Stored Murcko scaffold
- n1cccc(c1)C2[N][CH]c3ccccc3C2[CH]Nc4ncccc4
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
- 93.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.532
- 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 · 3242388