Molecule card · MolClass #30016
49675586
49675586: 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
- 49675586Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30016
- InChIKey
- ZURVPYGUMUJFBD-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c3ccc(NC1CCCC1)c2ccncc23
- Standard InChI
- InChI=1S/C14H15N3O2/c18-17(19)14-6-5-13(16-10-3-1-2-4-10)11-7-8-15-9-12(11)14/h5-10,16H,1-4H2
- Stored Murcko scaffold
- n1ccc2c(c1)cccc2NC3CCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.833
- 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 · 49675586