Molecule card · MolClass #17628
1982815
1982815: 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
- 26659243Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 17628
- InChIKey
- QJKCPCXPWISPEK-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)N(C)C3(NC(=N)NNC23(c1ccccc1))(c4ccccc4)
- Standard InChI
- InChI=1S/C18H20N6O/c1-23-16(25)24(2)18(14-11-7-4-8-12-14)17(23,20-15(19)21-22-18)13-9-5-3-6-10-13/h3-12,22H,1-2H3,(H3,19,20,21)
- Stored Murcko scaffold
- [N]1[CH][N]C2(NN[CH]NC12c3ccccc3)c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.698
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1982815
Antifungal Pump Inhibitors
Dataset #18 · 26659243