Molecule card · MolClass #34800
22415044
22415044: 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
- 22415044Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34800
- InChIKey
- GILTVGMGRNATNP-UHFFFAOYSA-N
- Canonical SMILES
- CC=1CC(C(=O)O)C(CC=1(C))C(=O)Nc2cccc(c2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H18N2O5/c1-9-6-13(14(16(20)21)7-10(9)2)15(19)17-11-4-3-5-12(8-11)18(22)23/h3-5,8,13-14H,6-7H2,1-2H3,(H,17,19)(H,20,21)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C2CC=CCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.53
- 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 · 22415044