Molecule card · MolClass #35137
17432749
17432749: 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
- 17432749Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35137
- InChIKey
- ROJRFTFRFGEYAP-KQWNVCNZSA-N
- Canonical SMILES
- CCCCOc1ccc(cc1)C(=O)NC(=Cc2ccc(cc2)[N+](=O)[O-])C(=O)OCc3ccco3
- Standard InChI
- InChI=1S/C25H24N2O7/c1-2-3-14-32-21-12-8-19(9-13-21)24(28)26-23(25(29)34-17-22-5-4-15-33-22)16-18-6-10-20(11-7-18)27(30)31/h4-13,15-16H,2-3,14,17H2,1H3,(H,26,28)/b23-16-
- Stored Murcko scaffold
- o1cccc1CO[CH]C(=Cc2ccccc2)N[CH]c3ccccc3
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
- 13
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 464.468 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.09
- 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 · 17432749