Molecule card · MolClass #34170
57262089
57262089: 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
- 57262089Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34170
- InChIKey
- TYCGRMMMAJJEQX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)CC1CCCC1)Nc2ccccc2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H18N2O5/c18-14(10-22-15(19)9-11-5-1-2-6-11)16-12-7-3-4-8-13(12)17(20)21/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,16,18)
- Stored Murcko scaffold
- O([CH]CC1CCCC1)C[CH]Nc2ccccc2
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.857
- 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 · 57262089