Molecule card · MolClass #9871
5389708
5389708: 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
- 5389708HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9871
- InChIKey
- KPXBQGBGHMUZKR-RPPGKUMJSA-N
- Canonical SMILES
- Nc3c(c1Nc4ccccc4(Nc1n3(N=CC=2C=CC(=O)C(=O)C=2)))S(=O)(=O)c5cccc(c5)Cl
- Standard InChI
- InChI=1S/C23H16ClN5O4S/c24-14-4-3-5-15(11-14)34(32,33)21-20-23(28-17-7-2-1-6-16(17)27-20)29(22(21)25)26-12-13-8-9-18(30)19(31)10-13/h1-12,27-28H,25H2/b26-12+
- Stored Murcko scaffold
- N(=Cc1ccccc1)n2cc(Sc3ccccc3)c4Nc5ccccc5Nc42
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 144.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 493.924 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.205
- 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 · 5389708