Molecule card · MolClass #34709
24789272
24789272: 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
- 24789272Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34709
- InChIKey
- WETITLDTARWTTI-JXMROGBWSA-N
- Canonical SMILES
- O=C(C=Cc1ccccc1[N+](=O)[O-])NCCc2ccc(F)cc2
- Standard InChI
- InChI=1S/C17H15FN2O3/c18-15-8-5-13(6-9-15)11-12-19-17(21)10-7-14-3-1-2-4-16(14)20(22)23/h1-10H,11-12H2,(H,19,21)/b10-7+
- Stored Murcko scaffold
- c1ccc(cc1)C=C[CH]NCCc2ccccc2
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.
- LOPAC 01255#1086
- 17412908#35173
- COc1ccc(C=CC(=O)NC(C)Cc2ccccc2)cc1OC#152261
- Oc1ccc(cc1O)C=C(C#N)C(=O)NCCc1ccccc1#154092
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.62
- 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 · 24789272