Molecule card · MolClass #35141
17431865
17431865: 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
- 17431865Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35141
- InChIKey
- DBMSAJGREJZRAG-VGENTYGXSA-N
- Canonical SMILES
- O=C(COCC(=O)NN=Cc1ccc(F)cc1)NN=Cc2ccc(F)cc2
- Standard InChI
- InChI=1S/C18H16F2N4O3/c19-15-5-1-13(2-6-15)9-21-23-17(25)11-27-12-18(26)24-22-10-14-3-7-16(20)8-4-14/h1-10H,11-12H2,(H,23,25)(H,24,26)/b21-9+,22-10+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]COC[CH]NN=Cc2ccccc2
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
- 7
- 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
- 92.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.82
- 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 · 17431865