Molecule card · MolClass #26628
22413422
22413422: 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
- 22413422Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26628
- InChIKey
- HQBGMDJPLUFXNW-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=NN(c1ccccc1(F))C3=NC(=CC(=O)N23)Nc4ccccc4
- Standard InChI
- InChI=1S/C20H16FN5O3/c1-2-29-19(28)18-24-26(15-11-7-6-10-14(15)21)20-23-16(12-17(27)25(18)20)22-13-8-4-3-5-9-13/h3-12,22H,2H2,1H3
- Stored Murcko scaffold
- N1=CN2[CH]C=C(N=C2N1c3ccccc3)Nc4ccccc4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.327
- 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 · 22413422