Molecule card · MolClass #26275
26660439
26660439: 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
- 26660439Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26275
- InChIKey
- VVTVZDUKYJWIDH-VOTSOKGWSA-N
- Canonical SMILES
- O=[N+]([O-])C=C1CCCCCN1
- Standard InChI
- InChI=1S/C7H12N2O2/c10-9(11)6-7-4-2-1-3-5-8-7/h6,8H,1-5H2/b7-6+
- Stored Murcko scaffold
- [CH]1NCCCCC1
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 156.183 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.993
- 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 · 26660439