Molecule card · MolClass #10331
2850867
2850867: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 2850867HSP90 PPI Inhibition · compound_name7975642Antifungal Pump Inhibitors · compound_name7975642Mitochondrial Fusion · compound_name
- MolClass ID
- 10331
- InChIKey
- BEKBGNHWZFKNBX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1N4C(=O)N(C(C)=O)C3C4(Nc2ccccc2N3(C))
- Standard InChI
- InChI=1S/C19H20N4O3/c1-12(24)22-18-17(20-13-8-4-5-9-14(13)21(18)2)23(19(22)25)15-10-6-7-11-16(15)26-3/h4-11,17-18,20H,1-3H3
- Stored Murcko scaffold
- [N]1[CH]N(c2ccccc2)C3Nc4ccccc4NC13
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.7
- 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 · 2850867
Antifungal Pump Inhibitors
Dataset #18 · 7975642
Mitochondrial Fusion
Dataset #19 · 7975642