Molecule card · MolClass #10173
3233874
3233874: 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
- 3233874HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10173
- InChIKey
- ZURHVORMYDPXED-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)N3C(=O)C(=Nc2cnc(nc23)N4CCNCC4)c5cccs5
- Standard InChI
- InChI=1S/C21H20N6O2S/c1-29-15-6-4-14(5-7-15)27-19-16(24-18(20(27)28)17-3-2-12-30-17)13-23-21(25-19)26-10-8-22-9-11-26/h2-7,12-13,22H,8-11H2,1H3
- Stored Murcko scaffold
- n1cc2N=C([CH]N(c3ccccc3)c2nc1N4CCNCC4)c5sccc5
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.489 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.824
- 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 · 3233874