Molecule card · MolClass #31670
24799767
24799767: 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
- 24799767Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31670
- InChIKey
- VVNKYEKYYXQUDN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCc3nnc(Cc1ccc2OCOc2(c1))o3)NC(c4ccccn4)C(F)(F)F
- Standard InChI
- InChI=1S/C20H17F3N4O4/c21-20(22,23)19(13-3-1-2-8-24-13)25-16(28)6-7-17-26-27-18(31-17)10-12-4-5-14-15(9-12)30-11-29-14/h1-5,8-9,19H,6-7,10-11H2,(H,25,28)
- Stored Murcko scaffold
- n1nc(oc1Cc2ccc3OCOc3c2)CC[CH]NCc4ncccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.664
- 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 · 24799767