Molecule card · MolClass #34708
24790010
24790010: 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
- 24790010Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34708
- InChIKey
- COPSMCHWVCKPCM-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc(OCC(=O)Nc1cnn(CCCC(=O)O)c1)c(c2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H18N4O6/c1-11-4-5-14(13(7-11)20(24)25)26-10-15(21)18-12-8-17-19(9-12)6-2-3-16(22)23/h4-5,7-9H,2-3,6,10H2,1H3,(H,18,21)(H,22,23)
- Stored Murcko scaffold
- n1cc(c[nH]1)N[CH]COc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.802
- 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 · 24790010