Molecule card · MolClass #10231
2999733
2999733: 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
- 2999733HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10231
- InChIKey
- BEMGGMHRNBEBHI-UHFFFAOYSA-N
- Canonical SMILES
- CCCCn4ccnc4(C(=O)c1cccc(c1)S(=O)(=O)N3C(C)Cc2ccccc23)
- Standard InChI
- InChI=1S/C23H25N3O3S/c1-3-4-13-25-14-12-24-23(25)22(27)19-9-7-10-20(16-19)30(28,29)26-17(2)15-18-8-5-6-11-21(18)26/h5-12,14,16-17H,3-4,13,15H2,1-2H3
- Stored Murcko scaffold
- n1cc[nH]c1[CH]c2cccc(SN3c4ccccc4CC3)c2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.53 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.865
- 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 · 2999733