Molecule card · MolClass #28948
24822230
24822230: 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
- 24822230Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28948
- InChIKey
- FNKVKHAYTQDAIG-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C2C3C(=O)N(C(=O)C3(ON2(C)))N(C)c4ncc(cc4Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C20H18ClF3N4O4/c1-26(17-13(21)8-11(9-25-17)20(22,23)24)28-18(29)14-15(27(2)32-16(14)19(28)30)10-4-6-12(31-3)7-5-10/h4-9,14-16H,1-3H3
- Stored Murcko scaffold
- n1ccccc1NN2[CH]C3ONC(c4ccccc4)C3[CH]2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 470.83 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.187
- 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 · 24822230