Molecule card · MolClass #33808
24824226
24824226: 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
- 24824226Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33808
- InChIKey
- GCHMICOBJHIIAI-UHFFFAOYSA-N
- Canonical SMILES
- OCCNC2=NN3C(=O)c4ccccc4(N=C3(c1ccccc12))
- Standard InChI
- InChI=1S/C17H14N4O2/c22-10-9-18-15-11-5-1-2-6-12(11)16-19-14-8-4-3-7-13(14)17(23)21(16)20-15/h1-8,22H,9-10H2,(H,18,20)
- Stored Murcko scaffold
- N1=Cc2ccccc2C3=Nc4ccccc4[CH]N13
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.
- 24805846#37902
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
- 77.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.351
- 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 · 24824226