Molecule card · MolClass #29432
24819277
24819277: 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
- 24819277Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29432
- InChIKey
- AQKMIQAXYJVVJW-UHFFFAOYSA-N
- Canonical SMILES
- CN(NC(=O)c1c(cccc1Cl)Cl)c2cccc(n2)Cl
- Standard InChI
- InChI=1S/C13H10Cl3N3O/c1-19(11-7-3-6-10(16)17-11)18-13(20)12-8(14)4-2-5-9(12)15/h2-7H,1H3,(H,18,20)
- Stored Murcko scaffold
- n1ccccc1NN[CH]c2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.597 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.205
- 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 · 24819277