Molecule card · MolClass #10984
654368
654368: 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
- 654368HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10984
- InChIKey
- LUKQXTXDHMIPNQ-UHFFFAOYSA-N
- Canonical SMILES
- CC=4NN(c1ccccc1)C5=NC(=O)C(CNc2ccc(cc2)N3CCOCC3)=CC=45
- Standard InChI
- InChI=1S/C24H25N5O2/c1-17-22-15-18(24(30)26-23(22)29(27-17)21-5-3-2-4-6-21)16-25-19-7-9-20(10-8-19)28-11-13-31-14-12-28/h2-10,15,25,27H,11-14,16H2,1H3
- Stored Murcko scaffold
- n1cc(cc2=CNN(c3ccccc3)c12)CNc4ccc(cc4)N5CCOCC5
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.489 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.064
- 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 · 654368