Molecule card · MolClass #34029
24821788
24821788: 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
- 24821788Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34029
- InChIKey
- NWBLLQJYTIBDGU-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CC(C(=O)Nc1cccc(c1)Cl)n3ncnc3(N2)
- Standard InChI
- InChI=1S/C12H10ClN5O2/c13-7-2-1-3-8(4-7)16-11(20)9-5-10(19)17-12-14-6-15-18(9)12/h1-4,6,9H,5H2,(H,16,20)(H,14,15,17,19)
- Stored Murcko scaffold
- n1cnn2c1N[CH]CC2[CH]Nc3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.694 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.633
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 24821788