Molecule card · MolClass #31293
26659448
26659448: 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
- 26659448Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31293
- InChIKey
- JBXOIBKOZKADTC-UHFFFAOYSA-N
- Canonical SMILES
- CC=1CC(C)(C)N(N=1)C(C#N)c2ccc(cc2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H16N4O2/c1-10-8-14(2,3)17(16-10)13(9-15)11-4-6-12(7-5-11)18(19)20/h4-7,13H,8H2,1-3H3
- Stored Murcko scaffold
- N1=CCCN1Cc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.333
- 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 · 26659448