Molecule card · MolClass #9878
5389194
5389194: 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
- 5389194HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9878
- InChIKey
- PWNVPKADMFVWRW-RVDMUPIBSA-N
- Canonical SMILES
- O=C3NC(=O)N(Cc1ccccc1)C(=O)C3(=CNCCCn2ccnc2)
- Standard InChI
- InChI=1S/C18H19N5O3/c24-16-15(11-19-7-4-9-22-10-8-20-13-22)17(25)23(18(26)21-16)12-14-5-2-1-3-6-14/h1-3,5-6,8,10-11,13,19H,4,7,9,12H2,(H,21,24,26)/b15-11+
- Stored Murcko scaffold
- n1ccn(c1)CCCNC=C2[CH]N[CH]N([CH]2)Cc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.834
- 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 · 5389194