Molecule card · MolClass #9872
5389687
5389687: 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
- 5389687HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9872
- InChIKey
- CUIAGGWHDNNRMI-UHFFFAOYSA-N
- Canonical SMILES
- CC(NCCCn1ccnc1)=C2C(=O)N(C)C(=O)N(C)C2(=O)
- Standard InChI
- InChI=1S/C14H19N5O3/c1-10(16-5-4-7-19-8-6-15-9-19)11-12(20)17(2)14(22)18(3)13(11)21/h6,8-9,16H,4-5,7H2,1-3H3
- Stored Murcko scaffold
- [N]1[CH][N][CH]C([CH]1)=CNCCCn2cncc2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.502
- 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 · 5389687