Molecule card · MolClass #10254
2998254
2998254: 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
- 2998254HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10254
- InChIKey
- ANPOYQGOJKSRRN-UHFFFAOYSA-N
- Canonical SMILES
- CCC(c2nnc(n2(Cc1ccccc1))SCC(=O)Nc3nnc(o3)c4ccccc4)N(C)C
- Standard InChI
- InChI=1S/C24H27N7O2S/c1-4-19(30(2)3)21-26-29-24(31(21)15-17-11-7-5-8-12-17)34-16-20(32)25-23-28-27-22(33-23)18-13-9-6-10-14-18/h5-14,19H,4,15-16H2,1-3H3,(H,25,28,32)
- Stored Murcko scaffold
- n1nc(SC[CH]Nc2nnc(o2)-c3ccccc3)n(c1)Cc4ccccc4
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
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 477.584 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.295
- 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 · 2998254