Molecule card · MolClass #34067
14743771
14743771: 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
- 14743771Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34067
- InChIKey
- JNZXGZOKIBQLNK-UHFFFAOYSA-N
- Canonical SMILES
- CCn5cnc4c5(C(=O)N(CC(=O)Nc1ccc2OC(F)(F)Oc2(c1))C(=O)N4(Cc3ccccc3))
- Standard InChI
- InChI=1S/C23H19F2N5O5/c1-2-28-13-26-20-19(28)21(32)30(22(33)29(20)11-14-6-4-3-5-7-14)12-18(31)27-15-8-9-16-17(10-15)35-23(24,25)34-16/h3-10,13H,2,11-12H2,1H3,(H,27,31)
- Stored Murcko scaffold
- n1c[nH]c2[CH]N([CH]N(c12)Cc3ccccc3)C[CH]Nc4ccc5OCOc5c4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 483.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.915
- 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 · 14743771