Molecule card · MolClass #30065
24826942
24826942: 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
- 24826942Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30065
- InChIKey
- HBVILHAMNIGVNO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(c(c1)[N+](=O)[O-])Cl)ONC=2CCCCCN=2
- Standard InChI
- InChI=1S/C13H15ClN4O4/c14-10-6-5-9(8-11(10)18(20)21)16-13(19)22-17-12-4-2-1-3-7-15-12/h5-6,8H,1-4,7H2,(H,15,17)(H,16,19)
- Stored Murcko scaffold
- N1=C(NO[CH]Nc2ccccc2)CCCCC1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.736 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.727
- 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 · 24826942