Molecule card · MolClass #33119
17504014
17504014: 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
- 17504014Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33119
- InChIKey
- IHAXRNJDKYABKN-NSIKDUERSA-N
- Canonical SMILES
- COc2cccc(C=NNC(=O)C1=NNC(=O)C1(C))c2(O)
- Standard InChI
- InChI=1S/C13H14N4O4/c1-7-10(15-17-12(7)19)13(20)16-14-6-8-4-3-5-9(21-2)11(8)18/h3-7,18H,1-2H3,(H,16,20)(H,17,19)/b14-6-
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]C2=NN[CH]C2
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.655
- 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 · 17504014