Molecule card · MolClass #10167
3234087
3234087: 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
- 3234087HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10167
- InChIKey
- VLNJFWRQSQKQRQ-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccccc4(CNc2ncnc1ccc(cc12)c3ccc(cc3)N(C)C)
- Standard InChI
- InChI=1S/C24H24N4O/c1-28(2)20-11-8-17(9-12-20)18-10-13-22-21(14-18)24(27-16-26-22)25-15-19-6-4-5-7-23(19)29-3/h4-14,16H,15H2,1-3H3,(H,25,26,27)
- Stored Murcko scaffold
- n1cnc(NCc2ccccc2)c3cc(ccc13)-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.
- 3235512#10106
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 50.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.474 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.232
- 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 · 3234087