Molecule card · MolClass #32170
57260425
57260425: 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
- 57260425Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32170
- InChIKey
- QGGBGUQFTQRWED-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC(=O)C(=NN1c2ccccc2Cl)C(=O)Nc3cccc(c3)N4CCCC4(=O)
- Standard InChI
- InChI=1S/C22H19ClN4O3/c1-14-12-19(28)21(25-27(14)18-9-3-2-8-17(18)23)22(30)24-15-6-4-7-16(13-15)26-11-5-10-20(26)29/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,24,30)
- Stored Murcko scaffold
- N1=C([CH]C=CN1c2ccccc2)[CH]Nc3cccc(c3)N4[CH]CCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 422.865 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.898
- 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 · 57260425