Molecule card · MolClass #32034
57264105
57264105: 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
- 57264105Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32034
- InChIKey
- PFVQLKQHVGIMGQ-UHFFFAOYSA-N
- Canonical SMILES
- N#CC1(CCCCC1)NC(=O)COc2cccnc2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H16N4O4/c15-10-14(6-2-1-3-7-14)17-12(19)9-22-11-5-4-8-16-13(11)18(20)21/h4-5,8H,1-3,6-7,9H2,(H,17,19)
- Stored Murcko scaffold
- n1cccc(OC[CH]NC2CCCCC2)c1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.551
- 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 · 57264105