Molecule card · MolClass #29017
22414001
22414001: 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
- 22414001Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29017
- InChIKey
- PFVLFSHQVOXKQN-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(c(O)c1)C3C(=NN=C(c2ccccc2(F))N3(O))c4ccccc4
- Standard InChI
- InChI=1S/C21H16FN3O3/c22-17-9-5-4-8-15(17)21-24-23-19(13-6-2-1-3-7-13)20(25(21)28)16-11-10-14(26)12-18(16)27/h1-12,20,26-28H
- Stored Murcko scaffold
- N=1N=C(c2ccccc2)C(NC1c3ccccc3)c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.576
- 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 · 22414001