Molecule card · MolClass #28139
24814487
24814487: 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
- 24814487Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28139
- InChIKey
- ANTOYZCJHKYIQP-LHHJGKSTSA-N
- Canonical SMILES
- COc1cc(ccc1(O))C=NN=C(N)c2nonc2(N)
- Standard InChI
- InChI=1S/C11H12N6O3/c1-19-8-4-6(2-3-7(8)18)5-14-15-10(12)9-11(13)17-20-16-9/h2-5,18H,1H3,(H2,12,15)(H2,13,17)/b14-5+
- Stored Murcko scaffold
- N(N=Cc1ccccc1)=Cc2nonc2
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.
- 24823509#47841
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 145.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.893
- 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 · 24814487