Molecule card · MolClass #27006
859178
859178: 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
- 859178Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27006
- InChIKey
- NGFGLYDPEQFTEG-UHFFFAOYSA-N
- Canonical SMILES
- OCc2c(F)c(F)c(NCCNC=1CCCC(=O)C=1)c(F)c2(F)
- Standard InChI
- InChI=1S/C15H16F4N2O2/c16-11-10(7-22)12(17)14(19)15(13(11)18)21-5-4-20-8-2-1-3-9(23)6-8/h6,20-22H,1-5,7H2
- Stored Murcko scaffold
- c1ccc(cc1)NCCNC2=C[CH]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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.524
- 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 · 859178