Molecule card · MolClass #10185
3233418
3233418: 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
- 3233418HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10185
- InChIKey
- YUUJFZVJTACOIK-LJQANCHMSA-N
- Canonical SMILES
- COc1cccc(c1)Nc4ncc5N=C(c2ccccc2)C(=O)N(CC3CCCO3)c5(n4)
- Standard InChI
- InChI=1S/C24H23N5O3/c1-31-18-10-5-9-17(13-18)26-24-25-14-20-22(28-24)29(15-19-11-6-12-32-19)23(30)21(27-20)16-7-3-2-4-8-16/h2-5,7-10,13-14,19H,6,11-12,15H2,1H3,(H,25,26,28)/t19-/m1/s1
- Stored Murcko scaffold
- n1cc2N=C([CH]N(c2nc1Nc3ccccc3)CC4OCCC4)c5ccccc5
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.472 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.028
- 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 · 3233418