Molecule card · MolClass #10256
2998095
2998095: 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
- 2998095HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10256
- InChIKey
- WXIIMGMKPKXCJW-UHFFFAOYSA-N
- Canonical SMILES
- Cc4nn(c1ccccc1)c5N=C2C=CC(=CN2C(c3cccnc3)c45)S(=O)(=O)N6CCCCC6
- Standard InChI
- InChI=1S/C26H26N6O2S/c1-19-24-25(20-9-8-14-27-17-20)31-18-22(35(33,34)30-15-6-3-7-16-30)12-13-23(31)28-26(24)32(29-19)21-10-4-2-5-11-21/h2,4-5,8-14,17-18,25H,3,6-7,15-16H2,1H3
- Stored Murcko scaffold
- n1cccc(c1)C2c3cnn(-c4ccccc4)c3N=C5C=CC(SN6CCCCC6)=CN52
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 486.591 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.418
- 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 · 2998095