Molecule card · MolClass #10892
663159
663159: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 663159HSP90 PPI Inhibition · compound_name861934Mitochondrial Fusion · compound_name
- MolClass ID
- 10892
- InChIKey
- UGUJZAWHOMKOAE-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2cnc(nc2(NCCc1ccccc1))n3nc(C)cc3(C)
- Standard InChI
- InChI=1S/C20H23N5O2/c1-4-27-19(26)17-13-22-20(25-15(3)12-14(2)24-25)23-18(17)21-11-10-16-8-6-5-7-9-16/h5-9,12-13H,4,10-11H2,1-3H3,(H,21,22,23)
- Stored Murcko scaffold
- n1ccc(nc1-n2nccc2)NCCc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.43 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.045
- 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 · 663159
Mitochondrial Fusion
Dataset #19 · 861934